N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide

C32H35N7O — CID 23648243

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccccn1)C1CCCNC1
InChIInChI=1S/C32H35N7O/c40-32(24-11-8-17-33-20-24)36-29(19-25-21-35-28-14-5-4-13-27(25)28)31-38-37-30(16-15-23-9-2-1-3-10-23)39(31)22-26-12-6-7-18-34-26/h1-7,9-10,12-14,18,21,24,29,33,35H,8,11,15-17,19-20,22H2,(H,36,40)/t24?,29-/m1/s1
InChIKeySKYNFUYLPSUPDZ-HOINCLMKSA-N
MW533.68 g/mol
LogP4.39
Rot. Bonds10

About N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide

N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide (PubChem CID 23648243) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
PubChem CID23648243
Molecular FormulaC32H35N7O
Molecular Weight533.68 g/mol
Exact Mass533.29
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccccn1)C1CCCNC1
InChIInChI=1S/C32H35N7O/c40-32(24-11-8-17-33-20-24)36-29(19-25-21-35-28-14-5-4-13-27(25)28)31-38-37-30(16-15-23-9-2-1-3-10-23)39(31)22-26-12-6-7-18-34-26/h1-7,9-10,12-14,18,21,24,29,33,35H,8,11,15-17,19-20,22H2,(H,36,40)/t24?,29-/m1/s1
InChIKeySKYNFUYLPSUPDZ-HOINCLMKSA-N
XLogP4.39
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide (CID 23648243) is N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccccn1)C1CCCNC1.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The InChIKey is SKYNFUYLPSUPDZ-HOINCLMKSA-N. The full InChI is InChI=1S/C32H35N7O/c40-32(24-11-8-17-33-20-24)36-29(19-25-21-35-28-14-5-4-13-27(25)28)31-38-37-30(16-15-23-9-2-1-3-10-23)39(31)22-26-12-6-7-18-34-26/h1-7,9-10,12-14,18,21,24,29,33,35H,8,11,15-17,19-20,22H2,(H,36,40)/t24?,29-/m1/s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 23648243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).