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

C23H21F2N3O3 — CID 169058763

IUPACN-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
SMILESC[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(CCCO)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H21F2N3O3/c1-13(17-12-26-22(30)16-11-19(25)18(24)10-15(16)17)28(7-4-8-29)23(31)21-9-14-5-2-3-6-20(14)27-21/h2-3,5-6,9-13,27,29H,4,7-8H2,1H3,(H,26,30)/t13-/m0/s1
InChIKeyOTYFASKXRRZYSM-ZDUSSCGKSA-N
MW425.44 g/mol
LogP3.87
Rot. Bonds6

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

N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide (PubChem CID 169058763) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
PubChem CID169058763
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
SMILESC[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(CCCO)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H21F2N3O3/c1-13(17-12-26-22(30)16-11-19(25)18(24)10-15(16)17)28(7-4-8-29)23(31)21-9-14-5-2-3-6-20(14)27-21/h2-3,5-6,9-13,27,29H,4,7-8H2,1H3,(H,26,30)/t13-/m0/s1
InChIKeyOTYFASKXRRZYSM-ZDUSSCGKSA-N
XLogP3.87
TPSA89.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxypropyl)-N-propan-2-yl-1H-indole-2-carboxamide
CID 61040144
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 169058910
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169058732
N-(2-methylpropyl)-N-propan-2-yl-1H-indole-2-carboxamide
CID 55026359
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-1H-indole-2-carboxamide
CID 46591635
N-benzyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 113207051
N-[(1R)-8,9-difluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526267
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 43420535
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
N-(2,2-difluoroethyl)-N-methyl-1H-indole-2-carboxamide
CID 115611586
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide (CID 169058763) is N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide is C[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(CCCO)C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide?
The InChIKey is OTYFASKXRRZYSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-13(17-12-26-22(30)16-11-19(25)18(24)10-15(16)17)28(7-4-8-29)23(31)21-9-14-5-2-3-6-20(14)27-21/h2-3,5-6,9-13,27,29H,4,7-8H2,1H3,(H,26,30)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide?
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-(3-hydroxypropyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 169058763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).