3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid

C20H17N3O3 — CID 170159723

IUPAC3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCc1cccc2cc(C(=O)NC(CC(=O)O)c3ccc(C#N)cc3)[nH]c12
InChIInChI=1S/C20H17N3O3/c1-12-3-2-4-15-9-17(22-19(12)15)20(26)23-16(10-18(24)25)14-7-5-13(11-21)6-8-14/h2-9,16,22H,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyDMMXJEYVLPYKEF-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.29
Rot. Bonds5

About 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid

3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 170159723) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID170159723
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCc1cccc2cc(C(=O)NC(CC(=O)O)c3ccc(C#N)cc3)[nH]c12
InChIInChI=1S/C20H17N3O3/c1-12-3-2-4-15-9-17(22-19(12)15)20(26)23-16(10-18(24)25)14-7-5-13(11-21)6-8-14/h2-9,16,22H,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyDMMXJEYVLPYKEF-UHFFFAOYSA-N
XLogP3.29
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid
CID 170158987
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
2-methyl-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 110834914
7-chloro-N-(4-cyanophenyl)-1H-indole-2-carboxamide
CID 108791683
3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 119192479
(3R)-3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 124699211
methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 46549528
(7-methyl-1H-indol-2-yl)-phenylmethanone
CID 13184984
(2S)-2-[(7-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
CID 110835870
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 174221514
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid (CID 170159723) is 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid is Cc1cccc2cc(C(=O)NC(CC(=O)O)c3ccc(C#N)cc3)[nH]c12.
What is the InChIKey of 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is DMMXJEYVLPYKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12-3-2-4-15-9-17(22-19(12)15)20(26)23-16(10-18(24)25)14-7-5-13(11-21)6-8-14/h2-9,16,22H,10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 170159723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).