3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile

C28H32N4O3S — CID 175425537

IUPAC3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(CC2CC2)c(C(=O)N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)c1
InChIInChI=1S/C28H32N4O3S/c1-36(34,35)24-8-7-22(15-20-4-5-20)26(17-24)28(33)32-13-11-31(12-14-32)10-2-3-23-19-30-27-9-6-21(18-29)16-25(23)27/h6-9,16-17,19-20,30H,2-5,10-15H2,1H3
InChIKeyALUKRIJJHVMLNN-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.79
Rot. Bonds8

About 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile

3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 175425537) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID175425537
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(CC2CC2)c(C(=O)N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)c1
InChIInChI=1S/C28H32N4O3S/c1-36(34,35)24-8-7-22(15-20-4-5-20)26(17-24)28(33)32-13-11-31(12-14-32)10-2-3-23-19-30-27-9-6-21(18-29)16-25(23)27/h6-9,16-17,19-20,30H,2-5,10-15H2,1H3
InChIKeyALUKRIJJHVMLNN-UHFFFAOYSA-N
XLogP3.79
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfuric acid
CID 73389306
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-[4-(2,4-dihydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 57229461
3-[2-(azetidin-1-yl)ethyl]-1H-indole-5-carbonitrile
CID 170277645
4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 90771440
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-N-hexan-2-yl-N-phenylacetamide
CID 175405707
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)-N-phenylacetamide
CID 175406057
ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 90646796

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 175425537) is 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is CS(=O)(=O)c1ccc(CC2CC2)c(C(=O)N2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)c1.
What is the InChIKey of 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is ALUKRIJJHVMLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-36(34,35)24-8-7-22(15-20-4-5-20)26(17-24)28(33)32-13-11-31(12-14-32)10-2-3-23-19-30-27-9-6-21(18-29)16-25(23)27/h6-9,16-17,19-20,30H,2-5,10-15H2,1H3.
What are the key properties of 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 504.66 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(cyclopropylmethyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 175425537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).