N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

C25H31ClN4O — CID 130431337

IUPACN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIInChI=1S/C25H31ClN4O/c1-2-19-9-7-11-23(24(19)26)30-16-14-29(15-17-30)13-6-5-12-27-25(31)22-18-20-8-3-4-10-21(20)28-22/h3-4,7-11,18,28H,2,5-6,12-17H2,1H3,(H,27,31)
InChIKeyWEMWEQGYQWENGE-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.72
Rot. Bonds8

About N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 130431337) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
PubChem CID130431337
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIInChI=1S/C25H31ClN4O/c1-2-19-9-7-11-23(24(19)26)30-16-14-29(15-17-30)13-6-5-12-27-25(31)22-18-20-8-3-4-10-21(20)28-22/h3-4,7-11,18,28H,2,5-6,12-17H2,1H3,(H,27,31)
InChIKeyWEMWEQGYQWENGE-UHFFFAOYSA-N
XLogP4.72
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (CID 130431337) is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl.
What is the InChIKey of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is WEMWEQGYQWENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O/c1-2-19-9-7-11-23(24(19)26)30-16-14-29(15-17-30)13-6-5-12-27-25(31)22-18-20-8-3-4-10-21(20)28-22/h3-4,7-11,18,28H,2,5-6,12-17H2,1H3,(H,27,31).
What are the key properties of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 439.00 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130431337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).