(2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid

C19H18N2O5 — CID 51703649

IUPAC(2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid
SMILESCOc1ccc2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2c1OC
InChIInChI=1S/C19H18N2O5/c1-25-15-9-8-13-12(17(15)26-2)10-14(20-13)18(22)21-16(19(23)24)11-6-4-3-5-7-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyIPHKFUFWTCLZCS-INIZCTEOSA-N
MW354.36 g/mol
LogP2.74
Rot. Bonds6

About (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid

(2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid (PubChem CID 51703649) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid
PubChem CID51703649
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid
SMILESCOc1ccc2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2c1OC
InChIInChI=1S/C19H18N2O5/c1-25-15-9-8-13-12(17(15)26-2)10-14(20-13)18(22)21-16(19(23)24)11-6-4-3-5-7-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyIPHKFUFWTCLZCS-INIZCTEOSA-N
XLogP2.74
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 51342241
(2R)-2-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2-phenylacetic acid
CID 119367895
4,5-dimethoxy-N-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 51703531
N-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
N-[(1S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-1-phenylethyl]-4-methoxy-1H-indole-2-carboxamide
CID 162778326
(2R)-2-phenyl-2-[3-(3,4,5-trimethoxyphenyl)propanoylamino]acetic acid
CID 119367644
5,6,7-trimethoxy-N-[1-(4-phenylphenyl)ethyl]-1H-indole-2-carboxamide
CID 43074909
(2S)-2-[(3-methoxypyridine-4-carbonyl)amino]-2-phenylacetic acid
CID 105063312
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 124861217
N-[(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethoxy-1H-indole-2-carboxamide
CID 2026239
5-chloro-4-fluoro-N-(1-phenylethyl)-1H-indole-2-carboxamide
CID 123567229
(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid (CID 51703649) is (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid is COc1ccc2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2c1OC.
What is the InChIKey of (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is IPHKFUFWTCLZCS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-25-15-9-8-13-12(17(15)26-2)10-14(20-13)18(22)21-16(19(23)24)11-6-4-3-5-7-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 354.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dimethoxy-1H-indole-2-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 51703649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).