1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole

C31H42N2 — CID 158088466

IUPAC1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
SMILESCc1cccc(C(CCCC2CCNCC2)c2cn(CC3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C31H42N2/c1-24-9-7-13-27(21-24)28(15-8-12-25-17-19-32-20-18-25)30-23-33(22-26-10-3-2-4-11-26)31-16-6-5-14-29(30)31/h5-7,9,13-14,16,21,23,25-26,28,32H,2-4,8,10-12,15,17-20,22H2,1H3
InChIKeyFNUKRXQWXIPDDZ-UHFFFAOYSA-N
MW442.69 g/mol
LogP7.83
Rot. Bonds8

About 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole

1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole (PubChem CID 158088466) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
PubChem CID158088466
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
SMILESCc1cccc(C(CCCC2CCNCC2)c2cn(CC3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C31H42N2/c1-24-9-7-13-27(21-24)28(15-8-12-25-17-19-32-20-18-25)30-23-33(22-26-10-3-2-4-11-26)31-16-6-5-14-29(30)31/h5-7,9,13-14,16,21,23,25-26,28,32H,2-4,8,10-12,15,17-20,22H2,1H3
InChIKeyFNUKRXQWXIPDDZ-UHFFFAOYSA-N
XLogP7.83
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole?
The IUPAC name of 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole (CID 158088466) is 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole?
The canonical SMILES for 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole is Cc1cccc(C(CCCC2CCNCC2)c2cn(CC3CCCCC3)c3ccccc23)c1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole?
The InChIKey is FNUKRXQWXIPDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-24-9-7-13-27(21-24)28(15-8-12-25-17-19-32-20-18-25)30-23-33(22-26-10-3-2-4-11-26)31-16-6-5-14-29(30)31/h5-7,9,13-14,16,21,23,25-26,28,32H,2-4,8,10-12,15,17-20,22H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole?
1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole has a molecular weight of 442.69 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole is sourced from PubChem (CID 158088466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).