1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H17N3O — CID 175472959

IUPAC1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2ccccc2C1c1cccc2[nH]ccc12
InChIInChI=1S/C18H17N3O/c19-18(22)21-11-9-12-4-1-2-5-13(12)17(21)15-6-3-7-16-14(15)8-10-20-16/h1-8,10,17,20H,9,11H2,(H2,19,22)
InChIKeyZDEPTQMRAPKOBX-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.19
Rot. Bonds1

About 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 175472959) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID175472959
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)N1CCc2ccccc2C1c1cccc2[nH]ccc12
InChIInChI=1S/C18H17N3O/c19-18(22)21-11-9-12-4-1-2-5-13(12)17(21)15-6-3-7-16-14(15)8-10-20-16/h1-8,10,17,20H,9,11H2,(H2,19,22)
InChIKeyZDEPTQMRAPKOBX-UHFFFAOYSA-N
XLogP3.19
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

6-ethenyl-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175944098
1-(1H-indol-3-yl)-6-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175944104
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-6-yl)methanone
CID 86816395
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
CID 92773135
2-(1H-indol-4-yl)-1-methyl-2H-pyridine-3,5-dicarboxamide
CID 126648772
1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175473015

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 175472959) is 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is NC(=O)N1CCc2ccccc2C1c1cccc2[nH]ccc12.
What is the InChIKey of 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZDEPTQMRAPKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c19-18(22)21-11-9-12-4-1-2-5-13(12)17(21)15-6-3-7-16-14(15)8-10-20-16/h1-8,10,17,20H,9,11H2,(H2,19,22).
What are the key properties of 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 175472959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).