1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine

C30H39N3 — CID 162459913

IUPAC1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine
SMILESCc1cccc(C(CCN2CCC(N)CC2)c2cn(C3CC4CCC3C4)c3ccccc23)c1
InChIInChI=1S/C30H39N3/c1-21-5-4-6-23(17-21)26(13-16-32-14-11-25(31)12-15-32)28-20-33(29-8-3-2-7-27(28)29)30-19-22-9-10-24(30)18-22/h2-8,17,20,22,24-26,30H,9-16,18-19,31H2,1H3
InChIKeyHXZRBIRPNWKDQK-UHFFFAOYSA-N
MW441.66 g/mol
LogP6.26
Rot. Bonds6

About 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine

1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine (PubChem CID 162459913) has the molecular formula C30H39N3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine
PubChem CID162459913
Molecular FormulaC30H39N3
Molecular Weight441.66 g/mol
Exact Mass441.31
IUPAC Name1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine
SMILESCc1cccc(C(CCN2CCC(N)CC2)c2cn(C3CC4CCC3C4)c3ccccc23)c1
InChIInChI=1S/C30H39N3/c1-21-5-4-6-23(17-21)26(13-16-32-14-11-25(31)12-15-32)28-20-33(29-8-3-2-7-27(28)29)30-19-22-9-10-24(30)18-22/h2-8,17,20,22,24-26,30H,9-16,18-19,31H2,1H3
InChIKeyHXZRBIRPNWKDQK-UHFFFAOYSA-N
XLogP6.26
TPSA34.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine?
The IUPAC name of 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine (CID 162459913) is 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine?
The canonical SMILES for 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine is Cc1cccc(C(CCN2CCC(N)CC2)c2cn(C3CC4CCC3C4)c3ccccc23)c1.
What is the InChIKey of 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine?
The InChIKey is HXZRBIRPNWKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3/c1-21-5-4-6-23(17-21)26(13-16-32-14-11-25(31)12-15-32)28-20-33(29-8-3-2-7-27(28)29)30-19-22-9-10-24(30)18-22/h2-8,17,20,22,24-26,30H,9-16,18-19,31H2,1H3.
What are the key properties of 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine?
1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine has a molecular weight of 441.66 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-bicyclo[2.2.1]heptanyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine is sourced from PubChem (CID 162459913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).