9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole

C22H21ClN2 — CID 174732633

IUPAC9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(C)nc(-c3ccccc3Cl)c21
InChIInChI=1S/C22H21ClN2/c1-3-4-13-25-20-12-8-6-9-16(20)18-14-15(2)24-21(22(18)25)17-10-5-7-11-19(17)23/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCWZBJHMNEYNHNI-UHFFFAOYSA-N
MW348.88 g/mol
LogP6.62
Rot. Bonds4

About 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole

9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole (PubChem CID 174732633) has the molecular formula C22H21ClN2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole
PubChem CID174732633
Molecular FormulaC22H21ClN2
Molecular Weight348.88 g/mol
Exact Mass348.14
IUPAC Name9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(C)nc(-c3ccccc3Cl)c21
InChIInChI=1S/C22H21ClN2/c1-3-4-13-25-20-12-8-6-9-16(20)18-14-15(2)24-21(22(18)25)17-10-5-7-11-19(17)23/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCWZBJHMNEYNHNI-UHFFFAOYSA-N
XLogP6.62
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 ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole?
The IUPAC name of 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole (CID 174732633) is 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole.
What is the SMILES notation for 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole?
The canonical SMILES for 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole is CCCCn1c2ccccc2c2cc(C)nc(-c3ccccc3Cl)c21.
What is the InChIKey of 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole?
The InChIKey is CWZBJHMNEYNHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2/c1-3-4-13-25-20-12-8-6-9-16(20)18-14-15(2)24-21(22(18)25)17-10-5-7-11-19(17)23/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole?
9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole has a molecular weight of 348.88 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole is sourced from PubChem (CID 174732633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).