N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide

C27H24F2N2O4S — CID 58132245

IUPACN-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide
SMILESCOc1ccc(-c2c(C(=O)NS(=O)(=O)C3CC3)n(Cc3ccccc3F)c3ccc(C)cc23)c(F)c1
InChIInChI=1S/C27H24F2N2O4S/c1-16-7-12-24-21(13-16)25(20-11-8-18(35-2)14-23(20)29)26(27(32)30-36(33,34)19-9-10-19)31(24)15-17-5-3-4-6-22(17)28/h3-8,11-14,19H,9-10,15H2,1-2H3,(H,30,32)
InChIKeyDWDDKSLXYBAHPK-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.17
Rot. Bonds7

About N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide

N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide (PubChem CID 58132245) has the molecular formula C27H24F2N2O4S and a molecular weight of 510.56 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide
PubChem CID58132245
Molecular FormulaC27H24F2N2O4S
Molecular Weight510.56 g/mol
Exact Mass510.14
IUPAC NameN-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide
SMILESCOc1ccc(-c2c(C(=O)NS(=O)(=O)C3CC3)n(Cc3ccccc3F)c3ccc(C)cc23)c(F)c1
InChIInChI=1S/C27H24F2N2O4S/c1-16-7-12-24-21(13-16)25(20-11-8-18(35-2)14-23(20)29)26(27(32)30-36(33,34)19-9-10-19)31(24)15-17-5-3-4-6-22(17)28/h3-8,11-14,19H,9-10,15H2,1-2H3,(H,30,32)
InChIKeyDWDDKSLXYBAHPK-UHFFFAOYSA-N
XLogP5.17
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide (CID 58132245) is N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide is COc1ccc(-c2c(C(=O)NS(=O)(=O)C3CC3)n(Cc3ccccc3F)c3ccc(C)cc23)c(F)c1.
What is the InChIKey of N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide?
The InChIKey is DWDDKSLXYBAHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4S/c1-16-7-12-24-21(13-16)25(20-11-8-18(35-2)14-23(20)29)26(27(32)30-36(33,34)19-9-10-19)31(24)15-17-5-3-4-6-22(17)28/h3-8,11-14,19H,9-10,15H2,1-2H3,(H,30,32).
What are the key properties of N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide?
N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-3-(2-fluoro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxamide is sourced from PubChem (CID 58132245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).