(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

C35H37N7O — CID 23648242

IUPAC(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C35H37N7O/c1-2-23-13-16-26(17-14-23)42-33(18-15-24-21-37-29-10-5-3-8-27(24)29)40-41-34(42)32(39-35(43)31-12-7-19-36-31)20-25-22-38-30-11-6-4-9-28(25)30/h3-6,8-11,13-14,16-17,21-22,31-32,36-38H,2,7,12,15,18-20H2,1H3,(H,39,43)/t31-,32+/m0/s1
InChIKeyKXINUWXQXWZNNY-AJQTZOPKSA-N
MW571.73 g/mol
LogP5.73
Rot. Bonds10

About (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 23648242) has the molecular formula C35H37N7O and a molecular weight of 571.73 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID23648242
Molecular FormulaC35H37N7O
Molecular Weight571.73 g/mol
Exact Mass571.31
IUPAC Name(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C35H37N7O/c1-2-23-13-16-26(17-14-23)42-33(18-15-24-21-37-29-10-5-3-8-27(24)29)40-41-34(42)32(39-35(43)31-12-7-19-36-31)20-25-22-38-30-11-6-4-9-28(25)30/h3-6,8-11,13-14,16-17,21-22,31-32,36-38H,2,7,12,15,18-20H2,1H3,(H,39,43)/t31-,32+/m0/s1
InChIKeyKXINUWXQXWZNNY-AJQTZOPKSA-N
XLogP5.73
TPSA103.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide (CID 23648242) is (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide is CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KXINUWXQXWZNNY-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H37N7O/c1-2-23-13-16-26(17-14-23)42-33(18-15-24-21-37-29-10-5-3-8-27(24)29)40-41-34(42)32(39-35(43)31-12-7-19-36-31)20-25-22-38-30-11-6-4-9-28(25)30/h3-6,8-11,13-14,16-17,21-22,31-32,36-38H,2,7,12,15,18-20H2,1H3,(H,39,43)/t31-,32+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 5.73, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23648242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).