N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H26FN3O6S2 — CID 58132933

IUPACN-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C27H26FN3O6S2/c1-3-16-6-11-23-21(13-16)24(20-5-4-12-29-26(20)32)25(27(33)30-39(36,37)18-7-8-18)31(23)15-17-14-19(38(2,34)35)9-10-22(17)28/h4-6,9-14,18H,3,7-8,15H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyBIWMZXIZUBMQNN-UHFFFAOYSA-N
MW571.65 g/mol
LogP3.37
Rot. Bonds8

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

N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 58132933) has the molecular formula C27H26FN3O6S2 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID58132933
Molecular FormulaC27H26FN3O6S2
Molecular Weight571.65 g/mol
Exact Mass571.12
IUPAC NameN-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C27H26FN3O6S2/c1-3-16-6-11-23-21(13-16)24(20-5-4-12-29-26(20)32)25(27(33)30-39(36,37)18-7-8-18)31(23)15-17-14-19(38(2,34)35)9-10-22(17)28/h4-6,9-14,18H,3,7-8,15H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyBIWMZXIZUBMQNN-UHFFFAOYSA-N
XLogP3.37
TPSA135.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 58132933) is N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is BIWMZXIZUBMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6S2/c1-3-16-6-11-23-21(13-16)24(20-5-4-12-29-26(20)32)25(27(33)30-39(36,37)18-7-8-18)31(23)15-17-14-19(38(2,34)35)9-10-22(17)28/h4-6,9-14,18H,3,7-8,15H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 571.65 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-methylsulfonylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 58132933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).