phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C25H22ClN3O3 — CID 126005197

IUPACphenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1
InChIInChI=1S/C25H22ClN3O3/c1-16-11-12-18(26)14-22(16)28-24(30)23(29-25(31)32-19-7-3-2-4-8-19)13-17-15-27-21-10-6-5-9-20(17)21/h2-12,14-15,23,27H,13H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeyMILGJWGKOLGBSG-QHCPKHFHSA-N
MW447.92 g/mol
LogP5.47
Rot. Bonds6

About phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126005197) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126005197
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Namephenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1
InChIInChI=1S/C25H22ClN3O3/c1-16-11-12-18(26)14-22(16)28-24(30)23(29-25(31)32-19-7-3-2-4-8-19)13-17-15-27-21-10-6-5-9-20(17)21/h2-12,14-15,23,27H,13H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeyMILGJWGKOLGBSG-QHCPKHFHSA-N
XLogP5.47
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl N-[3-(1H-indol-3-yl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 2876163
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126005434
ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126011247
(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 1104709
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 2876044
phenyl N-[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3136694
2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)-N-(2-methylphenyl)propanamide
CID 3110636
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110286456
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 86945334

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 126005197) is phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is MILGJWGKOLGBSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-16-11-12-18(26)14-22(16)28-24(30)23(29-25(31)32-19-7-3-2-4-8-19)13-17-15-27-21-10-6-5-9-20(17)21/h2-12,14-15,23,27H,13H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1.
What are the key properties of phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 447.92 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126005197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).