3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

C24H20ClFN4O3S — CID 156600955

IUPAC3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C24H20ClFN4O3S/c1-24(8-9-34(32,33)14-24)29-22(31)15-6-7-18-19(17-4-2-3-5-20(17)25)13-30(21(18)10-15)23-27-11-16(26)12-28-23/h2-7,10-13H,8-9,14H2,1H3,(H,29,31)/t24-/m1/s1
InChIKeyYSOUZQFNEIKJIA-XMMPIXPASA-N
MW498.97 g/mol
LogP4.19
Rot. Bonds4

About 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (PubChem CID 156600955) has the molecular formula C24H20ClFN4O3S and a molecular weight of 498.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
PubChem CID156600955
Molecular FormulaC24H20ClFN4O3S
Molecular Weight498.97 g/mol
Exact Mass498.09
IUPAC Name3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C24H20ClFN4O3S/c1-24(8-9-34(32,33)14-24)29-22(31)15-6-7-18-19(17-4-2-3-5-20(17)25)13-30(21(18)10-15)23-27-11-16(26)12-28-23/h2-7,10-13H,8-9,14H2,1H3,(H,29,31)/t24-/m1/s1
InChIKeyYSOUZQFNEIKJIA-XMMPIXPASA-N
XLogP4.19
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (CID 156600955) is 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The InChIKey is YSOUZQFNEIKJIA-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20ClFN4O3S/c1-24(8-9-34(32,33)14-24)29-22(31)15-6-7-18-19(17-4-2-3-5-20(17)25)13-30(21(18)10-15)23-27-11-16(26)12-28-23/h2-7,10-13H,8-9,14H2,1H3,(H,29,31)/t24-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is sourced from PubChem (CID 156600955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).