4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine

C32H44N2 — CID 161181861

IUPAC4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine
SMILESCc1ccccc1C(CCCC1CCC(N)CC1)c1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C32H44N2/c1-24-10-5-6-14-28(24)29(16-9-13-25-18-20-27(33)21-19-25)31-23-34(22-26-11-3-2-4-12-26)32-17-8-7-15-30(31)32/h5-8,10,14-15,17,23,25-27,29H,2-4,9,11-13,16,18-22,33H2,1H3
InChIKeyYKYKCDWBDSRELM-UHFFFAOYSA-N
MW456.72 g/mol
LogP8.35
Rot. Bonds8

About 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine

4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine (PubChem CID 161181861) has the molecular formula C32H44N2 and a molecular weight of 456.72 g/mol. Its IUPAC name is 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine
PubChem CID161181861
Molecular FormulaC32H44N2
Molecular Weight456.72 g/mol
Exact Mass456.35
IUPAC Name4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine
SMILESCc1ccccc1C(CCCC1CCC(N)CC1)c1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C32H44N2/c1-24-10-5-6-14-28(24)29(16-9-13-25-18-20-27(33)21-19-25)31-23-34(22-26-11-3-2-4-12-26)32-17-8-7-15-30(31)32/h5-8,10,14-15,17,23,25-27,29H,2-4,9,11-13,16,18-22,33H2,1H3
InChIKeyYKYKCDWBDSRELM-UHFFFAOYSA-N
XLogP8.35
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine (CID 161181861) is 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine is Cc1ccccc1C(CCCC1CCC(N)CC1)c1cn(CC2CCCCC2)c2ccccc12.
What is the InChIKey of 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine?
The InChIKey is YKYKCDWBDSRELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2/c1-24-10-5-6-14-28(24)29(16-9-13-25-18-20-27(33)21-19-25)31-23-34(22-26-11-3-2-4-12-26)32-17-8-7-15-30(31)32/h5-8,10,14-15,17,23,25-27,29H,2-4,9,11-13,16,18-22,33H2,1H3.
What are the key properties of 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine?
4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine has a molecular weight of 456.72 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-(2-methylphenyl)butyl]cyclohexan-1-amine is sourced from PubChem (CID 161181861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).