9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one

C18H24ClN3O — CID 91218501

IUPAC9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
SMILESCCCCNCCCn1c2c(c3cc(Cl)ccc31)CCNC2=O
InChIInChI=1S/C18H24ClN3O/c1-2-3-8-20-9-4-11-22-16-6-5-13(19)12-15(16)14-7-10-21-18(23)17(14)22/h5-6,12,20H,2-4,7-11H2,1H3,(H,21,23)
InChIKeyHKOCSXGTVHMLLU-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.36
Rot. Bonds7

About 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one

9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one (PubChem CID 91218501) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
PubChem CID91218501
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
SMILESCCCCNCCCn1c2c(c3cc(Cl)ccc31)CCNC2=O
InChIInChI=1S/C18H24ClN3O/c1-2-3-8-20-9-4-11-22-16-6-5-13(19)12-15(16)14-7-10-21-18(23)17(14)22/h5-6,12,20H,2-4,7-11H2,1H3,(H,21,23)
InChIKeyHKOCSXGTVHMLLU-UHFFFAOYSA-N
XLogP3.36
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 91603662
9-[3-(dimethylamino)propyl]-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indole-6-carboxylic acid
CID 68994981
6-bromo-9-(2-hydroxyethyl)-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
CID 11544068
1-butyl-6-chloro-3,1-benzoxazine-2,4-dione
CID 18803118
N-butyl-2-(6-chloro-4-oxoquinolin-1-yl)acetamide
CID 100734647
1-butyl-2,6-dichloroindole-3-carbaldehyde
CID 82269726
1-butyl-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132925
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 118731175
(2R)-1-(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)hexan-2-ol
CID 100994473
9-chloro-6-nonylindolo[3,2-b]quinoxaline
CID 2045581
9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 155537477

Frequently Asked Questions

What is the IUPAC name of 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one (CID 91218501) is 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one is CCCCNCCCn1c2c(c3cc(Cl)ccc31)CCNC2=O.
What is the InChIKey of 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The InChIKey is HKOCSXGTVHMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-2-3-8-20-9-4-11-22-16-6-5-13(19)12-15(16)14-7-10-21-18(23)17(14)22/h5-6,12,20H,2-4,7-11H2,1H3,(H,21,23).
What are the key properties of 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one has a molecular weight of 333.86 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(butylamino)propyl]-6-chloro-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 91218501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).