1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one

C29H38ClN3O — CID 142243353

IUPAC1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one
SMILESCCCCN(CCCC)C(C(=O)N1CCCc2cc(Cl)ccc21)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C29H38ClN3O/c1-4-6-16-32(17-7-5-2)28(21(3)25-20-31-26-13-9-8-12-24(25)26)29(34)33-18-10-11-22-19-23(30)14-15-27(22)33/h8-9,12-15,19-21,28,31H,4-7,10-11,16-18H2,1-3H3
InChIKeyOUNZJUOLTFSFKQ-UHFFFAOYSA-N
MW480.10 g/mol
LogP7.18
Rot. Bonds10

About 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one

1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one (PubChem CID 142243353) has the molecular formula C29H38ClN3O and a molecular weight of 480.10 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one
PubChem CID142243353
Molecular FormulaC29H38ClN3O
Molecular Weight480.10 g/mol
Exact Mass479.27
IUPAC Name1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one
SMILESCCCCN(CCCC)C(C(=O)N1CCCc2cc(Cl)ccc21)C(C)c1c[nH]c2ccccc12
InChIInChI=1S/C29H38ClN3O/c1-4-6-16-32(17-7-5-2)28(21(3)25-20-31-26-13-9-8-12-24(25)26)29(34)33-18-10-11-22-19-23(30)14-15-27(22)33/h8-9,12-15,19-21,28,31H,4-7,10-11,16-18H2,1-3H3
InChIKeyOUNZJUOLTFSFKQ-UHFFFAOYSA-N
XLogP7.18
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.10
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)butan-1-one;methanamine
CID 142243444
N,N-dimethylmethanamine;N-[3-(1H-indol-3-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 142243433
2,4-difluoro-N-[3-(1H-indol-3-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]benzamide;N,N-dimethylmethanamine
CID 142243408
2-butoxy-N-[1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]acetamide
CID 142243427
N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]butanamide;bis(2,2,2-trifluoroacetic acid)
CID 87998873
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(1H-indole-3-carbonyl)piperidin-4-yl]methanone
CID 90350036
6-chloro-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110747484
4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 20712063
1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)butan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 87998834
N,N-dimethylmethanamine;ethane;3-(1H-indol-3-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[1-(1-methylindole-2-carbonyl)piperidin-4-yl]methylamino]butan-1-one
CID 142243453
4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 142243423
(2R)-N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87998835

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one (CID 142243353) is 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one is CCCCN(CCCC)C(C(=O)N1CCCc2cc(Cl)ccc21)C(C)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one?
The InChIKey is OUNZJUOLTFSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O/c1-4-6-16-32(17-7-5-2)28(21(3)25-20-31-26-13-9-8-12-24(25)26)29(34)33-18-10-11-22-19-23(30)14-15-27(22)33/h8-9,12-15,19-21,28,31H,4-7,10-11,16-18H2,1-3H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one?
1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one has a molecular weight of 480.10 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(dibutylamino)-3-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 142243353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).