2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole

C24H30N2S — CID 70046523

IUPAC2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
SMILESCSc1[nH]c2ccccc2c1CCCCN1CCCC(c2ccccc2)C1
InChIInChI=1S/C24H30N2S/c1-27-24-22(21-13-5-6-15-23(21)25-24)14-7-8-16-26-17-9-12-20(18-26)19-10-3-2-4-11-19/h2-6,10-11,13,15,20,25H,7-9,12,14,16-18H2,1H3
InChIKeyWMMZGQWGYHQEBT-UHFFFAOYSA-N
MW378.59 g/mol
LogP6.09
Rot. Bonds7

About 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole

2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole (PubChem CID 70046523) has the molecular formula C24H30N2S and a molecular weight of 378.59 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole.

Molecular Properties

Compound Name2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
PubChem CID70046523
Molecular FormulaC24H30N2S
Molecular Weight378.59 g/mol
Exact Mass378.21
IUPAC Name2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
SMILESCSc1[nH]c2ccccc2c1CCCCN1CCCC(c2ccccc2)C1
InChIInChI=1S/C24H30N2S/c1-27-24-22(21-13-5-6-15-23(21)25-24)14-7-8-16-26-17-9-12-20(18-26)19-10-3-2-4-11-19/h2-6,10-11,13,15,20,25H,7-9,12,14,16-18H2,1H3
InChIKeyWMMZGQWGYHQEBT-UHFFFAOYSA-N
XLogP6.09
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 901181
7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
CID 70046544
3-phenyl-1-propylpiperidine
CID 12937946
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
2-oxo-N-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]-1H-quinoline-4-carboxamide
CID 97445389
3-[4-[3-(2-fluorophenyl)piperidin-1-yl]butyl]-1H-indole
CID 70044838
9-(3-phenylpyrrolidin-1-yl)nonane-1-thiol
CID 105343948
3-[3-[3-(3-methoxyphenyl)piperidin-1-yl]propyl]-1H-indole
CID 70046463
2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole
CID 59921038
1-[1-[2-(2-ethyl-1H-indol-3-yl)ethyl]piperidin-3-yl]ethanone
CID 71319091
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272
3-(1-pentylpiperidin-3-yl)-2H-indazole
CID 67818385

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
The IUPAC name of 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole (CID 70046523) is 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole.
What is the SMILES notation for 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
The canonical SMILES for 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole is CSc1[nH]c2ccccc2c1CCCCN1CCCC(c2ccccc2)C1.
What is the InChIKey of 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
The InChIKey is WMMZGQWGYHQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2S/c1-27-24-22(21-13-5-6-15-23(21)25-24)14-7-8-16-26-17-9-12-20(18-26)19-10-3-2-4-11-19/h2-6,10-11,13,15,20,25H,7-9,12,14,16-18H2,1H3.
What are the key properties of 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole has a molecular weight of 378.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole is sourced from PubChem (CID 70046523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).