3-acetamido-5-methyl-1H-indole-2-carboxylic acid

3-acetamido-5-methyl-1H-indole-2-carboxylic acid

CAS: 56545-54-1

Formula: C12H12N2O3

SMILES: CC(=O)NC1=C(NC2=CC=C(C)C=C12)C(O)=O

IUPAC: 3-acetamido-5-methyl-1H-indole-2-carboxylic acid

InChI: InChI=1S/C12H12N2O3/c1-6-3-4-9-8(5-6)10(13-7(2)15)11(14-9)12(16)17/h3-5,14H,1-2H3,(H,13,15)(H,16,17)

Composition: C (62.06%), H (5.21%), N (12.06%), O (20.67%)

Molar Mass: 232.239

Atom Count: 29

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	232.084792254
Formal Charge	0
FSP3	0.17
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
InChIKey	SLTGVGIKYCMSKR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	64.18
Topological Polar Surface Area	82.19
Polarizability	24.51
Ring Count	2
Rotatable Bond Count	2

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