3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole

C20H29N3 — CID 171278741

IUPAC3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole
SMILESCn1cc([C@H](C2CCCCC2)N2CCNCC2)c2ccccc21
InChIInChI=1S/C20H29N3/c1-22-15-18(17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)23-13-11-21-12-14-23/h5-6,9-10,15-16,20-21H,2-4,7-8,11-14H2,1H3/t20-/m0/s1
InChIKeyKJVXICYHSJVJMU-FQEVSTJZSA-N
MW311.47 g/mol
LogP3.70
Rot. Bonds3

About 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole

3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole (PubChem CID 171278741) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole.

Molecular Properties

Compound Name3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole
PubChem CID171278741
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole
SMILESCn1cc([C@H](C2CCCCC2)N2CCNCC2)c2ccccc21
InChIInChI=1S/C20H29N3/c1-22-15-18(17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)23-13-11-21-12-14-23/h5-6,9-10,15-16,20-21H,2-4,7-8,11-14H2,1H3/t20-/m0/s1
InChIKeyKJVXICYHSJVJMU-FQEVSTJZSA-N
XLogP3.70
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278742
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278740
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278738
1-methyl-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]indole
CID 171291370
1-[(S)-cyclopentyl-(2-methylphenyl)methyl]piperazine
CID 171280314
1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine
CID 171295895
2-cyclopentyl-2-(1-methylindol-3-yl)ethanamine
CID 10633946
1-[(S)-cyclohexyl-(2,3-dimethylphenyl)methyl]piperazine;dihydrochloride
CID 171275812
1-methyl-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]indole
CID 95487496
1-[(S)-cyclohexyl-[2-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171166606
1-[(R)-anthracen-9-yl(cyclopentyl)methyl]piperazine
CID 171284710
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]-1H-indole;dihydrochloride
CID 171285009

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole?
The IUPAC name of 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole (CID 171278741) is 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole.
What is the SMILES notation for 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole?
The canonical SMILES for 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole is Cn1cc([C@H](C2CCCCC2)N2CCNCC2)c2ccccc21.
What is the InChIKey of 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole?
The InChIKey is KJVXICYHSJVJMU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N3/c1-22-15-18(17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)23-13-11-21-12-14-23/h5-6,9-10,15-16,20-21H,2-4,7-8,11-14H2,1H3/t20-/m0/s1.
What are the key properties of 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole?
3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole has a molecular weight of 311.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclohexyl(piperazin-1-yl)methyl]-1-methylindole is sourced from PubChem (CID 171278741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).