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

C31H32N6O — CID 23648241

IUPAC(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C31H32N6O/c38-31(27-16-9-19-32-27)34-28(20-23-21-33-26-15-8-7-14-25(23)26)30-36-35-29(18-17-22-10-3-1-4-11-22)37(30)24-12-5-2-6-13-24/h1-8,10-15,21,27-28,32-33H,9,16-20H2,(H,34,38)/t27-,28+/m0/s1
InChIKeyMXZIZDCJSOJXBW-WUFINQPMSA-N
MW504.64 g/mol
LogP4.69
Rot. Bonds9

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

(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 23648241) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID23648241
Molecular FormulaC31H32N6O
Molecular Weight504.64 g/mol
Exact Mass504.26
IUPAC Name(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C31H32N6O/c38-31(27-16-9-19-32-27)34-28(20-23-21-33-26-15-8-7-14-25(23)26)30-36-35-29(18-17-22-10-3-1-4-11-22)37(30)24-12-5-2-6-13-24/h1-8,10-15,21,27-28,32-33H,9,16-20H2,(H,34,38)/t27-,28+/m0/s1
InChIKeyMXZIZDCJSOJXBW-WUFINQPMSA-N
XLogP4.69
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 23655920
N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 59554607
2-[[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]acetamide
CID 174564456
(4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide
CID 69337166
(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 68742460
(2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide
CID 59554608
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
(2S)-N-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(3-ethylindol-1-yl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 74015851
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 74963223
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457602
3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223742
N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl]benzamide;N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide;N-[(1R)-2-(1H-indol-3-yl)-1-[4-(naphthalen-1-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide
CID 159936018

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide (CID 23648241) is (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is MXZIZDCJSOJXBW-WUFINQPMSA-N. The full InChI is InChI=1S/C31H32N6O/c38-31(27-16-9-19-32-27)34-28(20-23-21-33-26-15-8-7-14-25(23)26)30-36-35-29(18-17-22-10-3-1-4-11-22)37(30)24-12-5-2-6-13-24/h1-8,10-15,21,27-28,32-33H,9,16-20H2,(H,34,38)/t27-,28+/m0/s1.
What are the key properties of (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23648241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).