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

C26H20ClN3O3 — CID 3406519

IUPAC(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESN#Cc1ccc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClN3O3/c27-21-11-9-19(10-12-21)25(31)30-24(13-20-15-29-23-4-2-1-3-22(20)23)26(32)33-16-18-7-5-17(14-28)6-8-18/h1-12,15,24,29H,13,16H2,(H,30,31)
InChIKeySQQSYFBATYTCTO-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.78
Rot. Bonds7

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

(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3406519) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3406519
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name(4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESN#Cc1ccc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClN3O3/c27-21-11-9-19(10-12-21)25(31)30-24(13-20-15-29-23-4-2-1-3-22(20)23)26(32)33-16-18-7-5-17(14-28)6-8-18/h1-12,15,24,29H,13,16H2,(H,30,31)
InChIKeySQQSYFBATYTCTO-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-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 5021294
(4-cyanophenyl)methyl (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2412048
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2362619
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2400552
(2-chlorophenyl)methyl 2-benzamido-3-(1H-indol-3-yl)propanoate
CID 19003113
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3515356
[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2105219
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155523459
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 3406519) is (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is N#Cc1ccc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is SQQSYFBATYTCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c27-21-11-9-19(10-12-21)25(31)30-24(13-20-15-29-23-4-2-1-3-22(20)23)26(32)33-16-18-7-5-17(14-28)6-8-18/h1-12,15,24,29H,13,16H2,(H,30,31).
What are the key properties of (4-cyanophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
(4-cyanophenyl)methyl 2-[(4-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-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3406519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).