3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

C27H21ClFN3O3S — CID 156600945

IUPAC3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)c(C#N)n(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C27H21ClFN3O3S/c1-27(12-13-36(34,35)16-27)31-26(33)17-6-11-21-23(14-17)32(19-9-7-18(29)8-10-19)24(15-30)25(21)20-4-2-3-5-22(20)28/h2-11,14H,12-13,16H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyIXIVURNZQDPZNJ-HHHXNRCGSA-N
MW522.00 g/mol
LogP5.27
Rot. Bonds4

About 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (PubChem CID 156600945) has the molecular formula C27H21ClFN3O3S and a molecular weight of 522.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
PubChem CID156600945
Molecular FormulaC27H21ClFN3O3S
Molecular Weight522.00 g/mol
Exact Mass521.10
IUPAC Name3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)c(C#N)n(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C27H21ClFN3O3S/c1-27(12-13-36(34,35)16-27)31-26(33)17-6-11-21-23(14-17)32(19-9-7-18(29)8-10-19)24(15-30)25(21)20-4-2-3-5-22(20)28/h2-11,14H,12-13,16H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyIXIVURNZQDPZNJ-HHHXNRCGSA-N
XLogP5.27
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (CID 156600945) is 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)c(C#N)n(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The InChIKey is IXIVURNZQDPZNJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S/c1-27(12-13-36(34,35)16-27)31-26(33)17-6-11-21-23(14-17)32(19-9-7-18(29)8-10-19)24(15-30)25(21)20-4-2-3-5-22(20)28/h2-11,14H,12-13,16H2,1H3,(H,31,33)/t27-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide has a molecular weight of 522.00 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-cyano-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is sourced from PubChem (CID 156600945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).