5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C25H27F2N3O4S — CID 163845384

IUPAC5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(C)(=O)=O)n(CC3=CCCCC3(C)F)c2cc1F
InChIInChI=1S/C25H27F2N3O4S/c1-4-15-12-18-20(13-19(15)26)30(14-16-8-5-6-10-25(16,2)27)22(24(32)29-35(3,33)34)21(18)17-9-7-11-28-23(17)31/h7-9,11-13H,4-6,10,14H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyOPRMDZPDNNAODY-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.23
Rot. Bonds6

About 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 163845384) has the molecular formula C25H27F2N3O4S and a molecular weight of 503.57 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID163845384
Molecular FormulaC25H27F2N3O4S
Molecular Weight503.57 g/mol
Exact Mass503.17
IUPAC Name5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(C)(=O)=O)n(CC3=CCCCC3(C)F)c2cc1F
InChIInChI=1S/C25H27F2N3O4S/c1-4-15-12-18-20(13-19(15)26)30(14-16-8-5-6-10-25(16,2)27)22(24(32)29-35(3,33)34)21(18)17-9-7-11-28-23(17)31/h7-9,11-13H,4-6,10,14H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyOPRMDZPDNNAODY-UHFFFAOYSA-N
XLogP4.23
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 163845384) is 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(C)(=O)=O)n(CC3=CCCCC3(C)F)c2cc1F.
What is the InChIKey of 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is OPRMDZPDNNAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4S/c1-4-15-12-18-20(13-19(15)26)30(14-16-8-5-6-10-25(16,2)27)22(24(32)29-35(3,33)34)21(18)17-9-7-11-28-23(17)31/h7-9,11-13H,4-6,10,14H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-1-[(6-fluoro-6-methylcyclohexen-1-yl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 163845384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).