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

C27H34ClN3O — CID 73356950

IUPAC5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCCCCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C27H34ClN3O/c1-2-3-5-8-23-24-19-21(28)11-14-25(24)30-26(23)27(32)29-16-15-20-9-12-22(13-10-20)31-17-6-4-7-18-31/h9-14,19,30H,2-8,15-18H2,1H3,(H,29,32)
InChIKeyWRVDXWUBFJGSAN-UHFFFAOYSA-N
MW452.04 g/mol
LogP6.52
Rot. Bonds9

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

5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide (PubChem CID 73356950) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
PubChem CID73356950
Molecular FormulaC27H34ClN3O
Molecular Weight452.04 g/mol
Exact Mass451.24
IUPAC Name5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCCCCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C27H34ClN3O/c1-2-3-5-8-23-24-19-21(28)11-14-25(24)30-26(23)27(32)29-16-15-20-9-12-22(13-10-20)31-17-6-4-7-18-31/h9-14,19,30H,2-8,15-18H2,1H3,(H,29,32)
InChIKeyWRVDXWUBFJGSAN-UHFFFAOYSA-N
XLogP6.52
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 56.52
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-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide (CID 73356950) is 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide is CCCCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is WRVDXWUBFJGSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O/c1-2-3-5-8-23-24-19-21(28)11-14-25(24)30-26(23)27(32)29-16-15-20-9-12-22(13-10-20)31-17-6-4-7-18-31/h9-14,19,30H,2-8,15-18H2,1H3,(H,29,32).
What are the key properties of 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 452.04 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-pentyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 73356950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).