3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C24H27ClN4O — CID 172554455

IUPAC3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1cccc(Cl)c1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C24H27ClN4O/c1-30-23-7-4-6-21(25)24(23)29-13-11-28(12-14-29)10-3-2-5-19-17-27-22-9-8-18(16-26)15-20(19)22/h4,6-9,15,17,27H,2-3,5,10-14H2,1H3
InChIKeyNIWNZKCTVRGWDR-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.85
Rot. Bonds7

About 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 172554455) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID172554455
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1cccc(Cl)c1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C24H27ClN4O/c1-30-23-7-4-6-21(25)24(23)29-13-11-28(12-14-29)10-3-2-5-19-17-27-22-9-8-18(16-26)15-20(19)22/h4,6-9,15,17,27H,2-3,5,10-14H2,1H3
InChIKeyNIWNZKCTVRGWDR-UHFFFAOYSA-N
XLogP4.85
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 172554455) is 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is COc1cccc(Cl)c1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1.
What is the InChIKey of 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is NIWNZKCTVRGWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-30-23-7-4-6-21(25)24(23)29-13-11-28(12-14-29)10-3-2-5-19-17-27-22-9-8-18(16-26)15-20(19)22/h4,6-9,15,17,27H,2-3,5,10-14H2,1H3.
What are the key properties of 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 422.96 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 172554455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).