9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde

C17H17ClN2O — CID 135059748

IUPAC9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde
SMILESCCCCn1c2ccccc2c2c(Cl)c(C=O)c(C)nc21
InChIInChI=1S/C17H17ClN2O/c1-3-4-9-20-14-8-6-5-7-12(14)15-16(18)13(10-21)11(2)19-17(15)20/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPVILBOQAFAESNF-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.76
Rot. Bonds4

About 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde

9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde (PubChem CID 135059748) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde.

Molecular Properties

Compound Name9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde
PubChem CID135059748
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde
SMILESCCCCn1c2ccccc2c2c(Cl)c(C=O)c(C)nc21
InChIInChI=1S/C17H17ClN2O/c1-3-4-9-20-14-8-6-5-7-12(14)15-16(18)13(10-21)11(2)19-17(15)20/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPVILBOQAFAESNF-UHFFFAOYSA-N
XLogP4.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
CID 174681099
1-butyl-3-chloro-4-hydroxyquinolin-2-one
CID 54705930
5-butylbenzo[k]phenanthridin-6-one
CID 46885584
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
1-butyl-2,6-dichloroindole-3-carbaldehyde
CID 82269726
1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
CID 14914493
1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 53277875
9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde
CID 141373781
5-butyl-3-(3,4,5-trimethylpyrazol-1-yl)-[1,2,4]triazino[5,6-b]indole
CID 11336584
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
9-docosylcarbazole
CID 10528568

Frequently Asked Questions

What is the IUPAC name of 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde?
The IUPAC name of 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde (CID 135059748) is 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde.
What is the SMILES notation for 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde?
The canonical SMILES for 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde is CCCCn1c2ccccc2c2c(Cl)c(C=O)c(C)nc21.
What is the InChIKey of 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde?
The InChIKey is PVILBOQAFAESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-3-4-9-20-14-8-6-5-7-12(14)15-16(18)13(10-21)11(2)19-17(15)20/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde?
9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde has a molecular weight of 300.79 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-4-chloro-2-methylpyrido[2,3-b]indole-3-carbaldehyde is sourced from PubChem (CID 135059748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).