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

C34H35N7O — CID 23648249

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)C1CCNCC1
InChIInChI=1S/C34H35N7O/c42-34(23-16-18-35-19-17-23)38-31(20-25-22-37-30-13-7-5-11-28(25)30)33-40-39-32(41(33)26-8-2-1-3-9-26)15-14-24-21-36-29-12-6-4-10-27(24)29/h1-13,21-23,31,35-37H,14-20H2,(H,38,42)/t31-/m1/s1
InChIKeyGQRRMXRDZHSZNL-WJOKGBTCSA-N
MW557.70 g/mol
LogP5.41
Rot. Bonds9

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

N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 23648249) has the molecular formula C34H35N7O and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
PubChem CID23648249
Molecular FormulaC34H35N7O
Molecular Weight557.70 g/mol
Exact Mass557.29
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)C1CCNCC1
InChIInChI=1S/C34H35N7O/c42-34(23-16-18-35-19-17-23)38-31(20-25-22-37-30-13-7-5-11-28(25)30)33-40-39-32(41(33)26-8-2-1-3-9-26)15-14-24-21-36-29-12-6-4-10-27(24)29/h1-13,21-23,31,35-37H,14-20H2,(H,38,42)/t31-/m1/s1
InChIKeyGQRRMXRDZHSZNL-WJOKGBTCSA-N
XLogP5.41
TPSA103.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (CID 23648249) is N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)C1CCNCC1.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is GQRRMXRDZHSZNL-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H35N7O/c42-34(23-16-18-35-19-17-23)38-31(20-25-22-37-30-13-7-5-11-28(25)30)33-40-39-32(41(33)26-8-2-1-3-9-26)15-14-24-21-36-29-12-6-4-10-27(24)29/h1-13,21-23,31,35-37H,14-20H2,(H,38,42)/t31-/m1/s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 5.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 23648249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).