N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide

C29H27FN4O4S — CID 134563214

IUPACN-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2c(Nc3ccccc3)c3c(n2CS(=O)(=O)Cc2ccc(F)cc2)CCCC3=O)ccn1
InChIInChI=1S/C29H27FN4O4S/c1-19(35)32-26-16-21(14-15-31-26)29-28(33-23-6-3-2-4-7-23)27-24(8-5-9-25(27)36)34(29)18-39(37,38)17-20-10-12-22(30)13-11-20/h2-4,6-7,10-16,33H,5,8-9,17-18H2,1H3,(H,31,32,35)
InChIKeyOPALSCGEVSXGTM-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.48
Rot. Bonds8

About N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide

N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide (PubChem CID 134563214) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide
PubChem CID134563214
Molecular FormulaC29H27FN4O4S
Molecular Weight546.62 g/mol
Exact Mass546.17
IUPAC NameN-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2c(Nc3ccccc3)c3c(n2CS(=O)(=O)Cc2ccc(F)cc2)CCCC3=O)ccn1
InChIInChI=1S/C29H27FN4O4S/c1-19(35)32-26-16-21(14-15-31-26)29-28(33-23-6-3-2-4-7-23)27-24(8-5-9-25(27)36)34(29)18-39(37,38)17-20-10-12-22(30)13-11-20/h2-4,6-7,10-16,33H,5,8-9,17-18H2,1H3,(H,31,32,35)
InChIKeyOPALSCGEVSXGTM-UHFFFAOYSA-N
XLogP5.48
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1S,2S)-N-[4-(3-anilino-1-methylsulfonyl-4-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 154976293
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 118606753
N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121417743
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]but-3-ynamide
CID 118606713
[4-[3-(3-fluoroanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]carbamic acid
CID 118607107
cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118607079
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-(1-methylimidazol-2-yl)acetamide
CID 118606720
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-(1H-pyrrol-3-yl)acetamide
CID 118607404
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-thiophen-3-ylacetamide
CID 118607305
N-[4-[3-(4-fluoroanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 118607032
N-[4-[6-acetyl-3-(4-fluoroanilino)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 129246571
N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 154674495

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide (CID 134563214) is N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2c(Nc3ccccc3)c3c(n2CS(=O)(=O)Cc2ccc(F)cc2)CCCC3=O)ccn1.
What is the InChIKey of N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide?
The InChIKey is OPALSCGEVSXGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-19(35)32-26-16-21(14-15-31-26)29-28(33-23-6-3-2-4-7-23)27-24(8-5-9-25(27)36)34(29)18-39(37,38)17-20-10-12-22(30)13-11-20/h2-4,6-7,10-16,33H,5,8-9,17-18H2,1H3,(H,31,32,35).
What are the key properties of N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide?
N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide has a molecular weight of 546.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-anilino-1-[(4-fluorophenyl)methylsulfonylmethyl]-4-oxo-6,7-dihydro-5H-indol-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 134563214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).