6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

C25H29N5O2 — CID 10477871

IUPAC6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc(C#N)cc3[nH]2)CC1
InChIInChI=1S/C25H29N5O2/c1-32-24-7-3-2-6-23(24)30-14-12-29(13-15-30)11-5-4-10-27-25(31)22-17-20-9-8-19(18-26)16-21(20)28-22/h2-3,6-9,16-17,28H,4-5,10-15H2,1H3,(H,27,31)
InChIKeyAZHWBKISPLORGA-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.38
Rot. Bonds8

About 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 10477871) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
PubChem CID10477871
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc(C#N)cc3[nH]2)CC1
InChIInChI=1S/C25H29N5O2/c1-32-24-7-3-2-6-23(24)30-14-12-29(13-15-30)11-5-4-10-27-25(31)22-17-20-9-8-19(18-26)16-21(20)28-22/h2-3,6-9,16-17,28H,4-5,10-15H2,1H3,(H,27,31)
InChIKeyAZHWBKISPLORGA-UHFFFAOYSA-N
XLogP3.38
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (CID 10477871) is 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc(C#N)cc3[nH]2)CC1.
What is the InChIKey of 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is AZHWBKISPLORGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-32-24-7-3-2-6-23(24)30-14-12-29(13-15-30)11-5-4-10-27-25(31)22-17-20-9-8-19(18-26)16-21(20)28-22/h2-3,6-9,16-17,28H,4-5,10-15H2,1H3,(H,27,31).
What are the key properties of 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10477871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).