5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide

C31H42ClN3O — CID 72713184

IUPAC5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCCCCCCCCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C31H42ClN3O/c1-2-3-4-5-6-7-9-12-27-28-23-25(32)15-18-29(28)34-30(27)31(36)33-20-19-24-13-16-26(17-14-24)35-21-10-8-11-22-35/h13-18,23,34H,2-12,19-22H2,1H3,(H,33,36)
InChIKeyVXYIJMBVCMJECP-UHFFFAOYSA-N
MW508.15 g/mol
LogP8.08
Rot. Bonds13

About 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide

5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide (PubChem CID 72713184) has the molecular formula C31H42ClN3O and a molecular weight of 508.15 g/mol. Its IUPAC name is 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
PubChem CID72713184
Molecular FormulaC31H42ClN3O
Molecular Weight508.15 g/mol
Exact Mass507.30
IUPAC Name5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCCCCCCCCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C31H42ClN3O/c1-2-3-4-5-6-7-9-12-27-28-23-25(32)15-18-29(28)34-30(27)31(36)33-20-19-24-13-16-26(17-14-24)35-21-10-8-11-22-35/h13-18,23,34H,2-12,19-22H2,1H3,(H,33,36)
InChIKeyVXYIJMBVCMJECP-UHFFFAOYSA-N
XLogP8.08
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.15
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide (CID 72713184) is 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide is CCCCCCCCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is VXYIJMBVCMJECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN3O/c1-2-3-4-5-6-7-9-12-27-28-23-25(32)15-18-29(28)34-30(27)31(36)33-20-19-24-13-16-26(17-14-24)35-21-10-8-11-22-35/h13-18,23,34H,2-12,19-22H2,1H3,(H,33,36).
What are the key properties of 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 508.15 g/mol, XLogP of 8.08, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nonyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 72713184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).