(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide

C21H19F2N3O2 — CID 169059096

IUPAC(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C21H19F2N3O2/c1-11(15-10-24-20(27)14-9-17(23)16(22)8-13(14)15)26(2)21(28)19-7-12-5-3-4-6-18(12)25-19/h3-6,8-11,19,25H,7H2,1-2H3,(H,24,27)/t11?,19-/m0/s1
InChIKeyUXGQIDFNMDEZKS-OWRIGNJKSA-N
MW383.40 g/mol
LogP3.36
Rot. Bonds3

About (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide

(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 169059096) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID169059096
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C21H19F2N3O2/c1-11(15-10-24-20(27)14-9-17(23)16(22)8-13(14)15)26(2)21(28)19-7-12-5-3-4-6-18(12)25-19/h3-6,8-11,19,25H,7H2,1-2H3,(H,24,27)/t11?,19-/m0/s1
InChIKeyUXGQIDFNMDEZKS-OWRIGNJKSA-N
XLogP3.36
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 169279023
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
(2S)-N-(1-hydroxypropan-2-yl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 113426017
N,N-dimethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 18184482
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
N-methyl-N-(1-methylsulfanylpropan-2-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 112659434
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169059099
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
N-ethyl-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 76893209
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 166526325

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide (CID 169059096) is (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide is CC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is UXGQIDFNMDEZKS-OWRIGNJKSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-11(15-10-24-20(27)14-9-17(23)16(22)8-13(14)15)26(2)21(28)19-7-12-5-3-4-6-18(12)25-19/h3-6,8-11,19,25H,7H2,1-2H3,(H,24,27)/t11?,19-/m0/s1.
What are the key properties of (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide?
(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 169059096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).