9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole

C22H21ClN2 — CID 175287201

IUPAC9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole
SMILESCC(C)Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C22H21ClN2/c1-15(2)12-20-22-19(10-11-24-20)18-8-3-4-9-21(18)25(22)14-16-6-5-7-17(23)13-16/h3-11,13,15H,12,14H2,1-2H3
InChIKeyGMWHYRDNHCYPFE-UHFFFAOYSA-N
MW348.88 g/mol
LogP6.09
Rot. Bonds4

About 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole

9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole (PubChem CID 175287201) has the molecular formula C22H21ClN2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole
PubChem CID175287201
Molecular FormulaC22H21ClN2
Molecular Weight348.88 g/mol
Exact Mass348.14
IUPAC Name9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole
SMILESCC(C)Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C22H21ClN2/c1-15(2)12-20-22-19(10-11-24-20)18-8-3-4-9-21(18)25(22)14-16-6-5-7-17(23)13-16/h3-11,13,15H,12,14H2,1-2H3
InChIKeyGMWHYRDNHCYPFE-UHFFFAOYSA-N
XLogP6.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.88
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole (CID 175287201) is 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole is CC(C)Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole?
The InChIKey is GMWHYRDNHCYPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2/c1-15(2)12-20-22-19(10-11-24-20)18-8-3-4-9-21(18)25(22)14-16-6-5-7-17(23)13-16/h3-11,13,15H,12,14H2,1-2H3.
What are the key properties of 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole?
9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole has a molecular weight of 348.88 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole is sourced from PubChem (CID 175287201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).