(3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H25N3O — CID 97191213

IUPAC(3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C[C@H]1C(=O)NCCN1CCc2ccccc21
InChIInChI=1S/C21H25N3O/c1-23-15-18-8-3-2-7-17(18)14-20(23)21(25)22-11-13-24-12-10-16-6-4-5-9-19(16)24/h2-9,20H,10-15H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyGSBPNBOGLBZNKD-FQEVSTJZSA-N
MW335.45 g/mol
LogP2.22
Rot. Bonds4

About (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 97191213) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID97191213
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C[C@H]1C(=O)NCCN1CCc2ccccc21
InChIInChI=1S/C21H25N3O/c1-23-15-18-8-3-2-7-17(18)14-20(23)21(25)22-11-13-24-12-10-16-6-4-5-9-19(16)24/h2-9,20H,10-15H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyGSBPNBOGLBZNKD-FQEVSTJZSA-N
XLogP2.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[2-(2,3-dihydroindol-1-yl)ethyl]piperidine-4-carboxamide
CID 155615979
(1S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 95217368
cis-(1S,3R)-3-[2-(2,3-dihydroindol-1-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 133134060
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 112502055
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3-phenylpropanamide
CID 110353132
N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 110620154
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 38464944
N-(3-cyclohexyloxypropyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72901488
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446
(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97284678
N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-fluorobenzamide
CID 112501997
(3S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97275898

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 97191213) is (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN1Cc2ccccc2C[C@H]1C(=O)NCCN1CCc2ccccc21.
What is the InChIKey of (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GSBPNBOGLBZNKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N3O/c1-23-15-18-8-3-2-7-17(18)14-20(23)21(25)22-11-13-24-12-10-16-6-4-5-9-19(16)24/h2-9,20H,10-15H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 97191213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).