(4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C26H20ClN3O3 — CID 5021294

IUPAC(4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESN#Cc1ccc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H20ClN3O3/c27-22-7-3-1-6-21(22)25(31)30-24(13-19-15-29-23-8-4-2-5-20(19)23)26(32)33-16-18-11-9-17(14-28)10-12-18/h1-12,15,24,29H,13,16H2,(H,30,31)
InChIKeyGYGSMYLTBGPVQM-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.78
Rot. Bonds7

About (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

(4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 5021294) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID5021294
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name(4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESN#Cc1ccc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H20ClN3O3/c27-22-7-3-1-6-21(22)25(31)30-24(13-19-15-29-23-8-4-2-5-20(19)23)26(32)33-16-18-11-9-17(14-28)10-12-18/h1-12,15,24,29H,13,16H2,(H,30,31)
InChIKeyGYGSMYLTBGPVQM-UHFFFAOYSA-N
XLogP4.78
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3406519
(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2412048
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2385759
(2-chlorophenyl)methyl 2-benzamido-3-(1H-indol-3-yl)propanoate
CID 19003113
N-[1-(2-acetylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 43011742
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4184240
(2-chlorophenyl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23738438
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2400552

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 5021294) is (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is N#Cc1ccc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is GYGSMYLTBGPVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c27-22-7-3-1-6-21(22)25(31)30-24(13-19-15-29-23-8-4-2-5-20(19)23)26(32)33-16-18-11-9-17(14-28)10-12-18/h1-12,15,24,29H,13,16H2,(H,30,31).
What are the key properties of (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
(4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 457.92 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 5021294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).