2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole

C18H19N — CID 101001721

IUPAC2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole
SMILESCc1ccc(C2Nc3cccc4c3C2CCC4)cc1
InChIInChI=1S/C18H19N/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(19-18)17(13)15/h3,5,7-11,15,18-19H,2,4,6H2,1H3
InChIKeyBJEJIPKYCUJWSI-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.58
Rot. Bonds1

About 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole

2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole (PubChem CID 101001721) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole
PubChem CID101001721
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole
SMILESCc1ccc(C2Nc3cccc4c3C2CCC4)cc1
InChIInChI=1S/C18H19N/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(19-18)17(13)15/h3,5,7-11,15,18-19H,2,4,6H2,1H3
InChIKeyBJEJIPKYCUJWSI-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 159713815
1,2,6,7,8,8a-hexahydroacenaphthylen-1-amine
CID 10374901
(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline
CID 102344655
2-(8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 105469179
1,2,2a,3,4,5-hexahydrobenzo[cd]indole
CID 21476735
8-methyl-1,2,3,4-tetrahydronaphthalene-1-thiol
CID 153397190
8-(4-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene
CID 59217486
1-methyl-4-[(1R,2R)-2-(4-methylphenyl)cyclobutyl]benzene
CID 15556691
8-methyl-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 123348757
8-methyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 12778774
cis-(1R,2R)-2-(4-methylphenyl)cyclopentan-1-ol
CID 26594915
1-[2-(4-methylphenyl)-3-pentyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 66849466

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
The IUPAC name of 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole (CID 101001721) is 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole.
What is the SMILES notation for 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
The canonical SMILES for 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole is Cc1ccc(C2Nc3cccc4c3C2CCC4)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
The InChIKey is BJEJIPKYCUJWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(19-18)17(13)15/h3,5,7-11,15,18-19H,2,4,6H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole?
2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole has a molecular weight of 249.36 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole is sourced from PubChem (CID 101001721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).