2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine

C24H30N2 — CID 70260265

IUPAC2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine
SMILESCc1ccc(CCn2c3c(c4cc(C)ccc42)CC(C)(N)CCC3)cc1
InChIInChI=1S/C24H30N2/c1-17-6-9-19(10-7-17)12-14-26-22-5-4-13-24(3,25)16-21(22)20-15-18(2)8-11-23(20)26/h6-11,15H,4-5,12-14,16,25H2,1-3H3
InChIKeyXZVUVAABOQHKJQ-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.10
Rot. Bonds3

About 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine

2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine (PubChem CID 70260265) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine.

Molecular Properties

Compound Name2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine
PubChem CID70260265
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine
SMILESCc1ccc(CCn2c3c(c4cc(C)ccc42)CC(C)(N)CCC3)cc1
InChIInChI=1S/C24H30N2/c1-17-6-9-19(10-7-17)12-14-26-22-5-4-13-24(3,25)16-21(22)20-15-18(2)8-11-23(20)26/h6-11,15H,4-5,12-14,16,25H2,1-3H3
InChIKeyXZVUVAABOQHKJQ-UHFFFAOYSA-N
XLogP5.10
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine?
The IUPAC name of 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine (CID 70260265) is 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine.
What is the SMILES notation for 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine?
The canonical SMILES for 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine is Cc1ccc(CCn2c3c(c4cc(C)ccc42)CC(C)(N)CCC3)cc1.
What is the InChIKey of 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine?
The InChIKey is XZVUVAABOQHKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-17-6-9-19(10-7-17)12-14-26-22-5-4-13-24(3,25)16-21(22)20-15-18(2)8-11-23(20)26/h6-11,15H,4-5,12-14,16,25H2,1-3H3.
What are the key properties of 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine?
2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine has a molecular weight of 346.52 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-5-[2-(4-methylphenyl)ethyl]-6,7,8,10-tetrahydrocyclohepta[b]indol-9-amine is sourced from PubChem (CID 70260265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).