7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole

C23H27BrN2 — CID 70046544

IUPAC7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
SMILESBrc1cccc2c(CCCCN3CCCC(c4ccccc4)C3)c[nH]c12
InChIInChI=1S/C23H27BrN2/c24-22-13-6-12-21-19(16-25-23(21)22)10-4-5-14-26-15-7-11-20(17-26)18-8-2-1-3-9-18/h1-3,6,8-9,12-13,16,20,25H,4-5,7,10-11,14-15,17H2
InChIKeyLXVBLJCXAAVRMC-UHFFFAOYSA-N
MW411.39 g/mol
LogP6.13
Rot. Bonds6

About 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole

7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole (PubChem CID 70046544) has the molecular formula C23H27BrN2 and a molecular weight of 411.39 g/mol. Its IUPAC name is 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole.

Molecular Properties

Compound Name7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
PubChem CID70046544
Molecular FormulaC23H27BrN2
Molecular Weight411.39 g/mol
Exact Mass410.14
IUPAC Name7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
SMILESBrc1cccc2c(CCCCN3CCCC(c4ccccc4)C3)c[nH]c12
InChIInChI=1S/C23H27BrN2/c24-22-13-6-12-21-19(16-25-23(21)22)10-4-5-14-26-15-7-11-20(17-26)18-8-2-1-3-9-18/h1-3,6,8-9,12-13,16,20,25H,4-5,7,10-11,14-15,17H2
InChIKeyLXVBLJCXAAVRMC-UHFFFAOYSA-N
XLogP6.13
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 56.13
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-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indol-5-ol
CID 70044177
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxylic acid
CID 19786713
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
3-[3-[3-(3-methoxyphenyl)piperidin-1-yl]propyl]-1H-indole
CID 70046463
3-[4-[3-(2-fluorophenyl)piperidin-1-yl]butyl]-1H-indole
CID 70044838
2-methylsulfanyl-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
CID 70046523
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
3-[4-(1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-7-carboxylic acid
CID 56986015
4,7-dimethyl-3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indole
CID 70545083
3-phenyl-1-propylpiperidine
CID 12937946
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-methyl-1H-indole
CID 70065387

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
The IUPAC name of 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole (CID 70046544) is 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole.
What is the SMILES notation for 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
The canonical SMILES for 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole is Brc1cccc2c(CCCCN3CCCC(c4ccccc4)C3)c[nH]c12.
What is the InChIKey of 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
The InChIKey is LXVBLJCXAAVRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2/c24-22-13-6-12-21-19(16-25-23(21)22)10-4-5-14-26-15-7-11-20(17-26)18-8-2-1-3-9-18/h1-3,6,8-9,12-13,16,20,25H,4-5,7,10-11,14-15,17H2.
What are the key properties of 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole?
7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole has a molecular weight of 411.39 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole is sourced from PubChem (CID 70046544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).