3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole

C24H29ClN2 — CID 18330282

IUPAC3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
SMILESClc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C24H29ClN2/c25-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2
InChIKeyBGQQJPVVCRITOF-UHFFFAOYSA-N
MW380.96 g/mol
LogP6.10
Rot. Bonds7

About 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole

3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole (PubChem CID 18330282) has the molecular formula C24H29ClN2 and a molecular weight of 380.96 g/mol. Its IUPAC name is 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole.

Molecular Properties

Compound Name3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
PubChem CID18330282
Molecular FormulaC24H29ClN2
Molecular Weight380.96 g/mol
Exact Mass380.20
IUPAC Name3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
SMILESClc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C24H29ClN2/c25-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2
InChIKeyBGQQJPVVCRITOF-UHFFFAOYSA-N
XLogP6.10
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.96
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole
CID 70065387
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399
[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70064532
1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one
CID 18330255
3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
CID 166658492
5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
3-[4-[3-(2-fluorophenyl)piperidin-1-yl]butyl]-1H-indole
CID 70044838
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indol-5-ol
CID 70044177
(4S)-4-benzyl-3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,3-oxazolidine
CID 141441299
2-[4-[3-(5-chloro-1H-indol-3-yl)propyl]piperazin-1-yl]-N-pentan-3-yl-N-phenylacetamide
CID 175405742
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole?
The IUPAC name of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole (CID 18330282) is 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole.
What is the SMILES notation for 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole?
The canonical SMILES for 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole is Clc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1.
What is the InChIKey of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole?
The InChIKey is BGQQJPVVCRITOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2/c25-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2.
What are the key properties of 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole?
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole has a molecular weight of 380.96 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole is sourced from PubChem (CID 18330282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).