3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide

C22H25FN2O3S — CID 66745950

IUPAC3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
SMILESCC1(C)C[C@@H](c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)cc4)cc23)CCS1(O)O
InChIInChI=1S/C22H25FN2O3S/c1-22(2)11-14(7-8-29(22,27)28)19-12-25-20-17(19)9-15(10-18(20)21(24)26)13-3-5-16(23)6-4-13/h3-6,9-10,12,14,25,27-28H,7-8,11H2,1-2H3,(H2,24,26)/t14-/m0/s1
InChIKeyZDKPUJGPFCRRON-AWEZNQCLSA-N
MW416.52 g/mol
LogP5.48
Rot. Bonds3

About 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide

3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide (PubChem CID 66745950) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
PubChem CID66745950
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
SMILESCC1(C)C[C@@H](c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)cc4)cc23)CCS1(O)O
InChIInChI=1S/C22H25FN2O3S/c1-22(2)11-14(7-8-29(22,27)28)19-12-25-20-17(19)9-15(10-18(20)21(24)26)13-3-5-16(23)6-4-13/h3-6,9-10,12,14,25,27-28H,7-8,11H2,1-2H3,(H2,24,26)/t14-/m0/s1
InChIKeyZDKPUJGPFCRRON-AWEZNQCLSA-N
XLogP5.48
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 66746140
3-(1,1-dioxothian-3-yl)-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 59332691
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746665
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456
3-(2,2-dimethyl-1,1-dioxothian-4-yl)-5-(5-formylthiophen-3-yl)-1H-indole-7-carboxamide
CID 59332756
3-(1,1-dioxothian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746457
3-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-1H-indole-7-carboxamide
CID 66746755
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128
5-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothian-4-yl)-1H-indole-7-carboxamide
CID 66747080
3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
CID 66747190
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746277

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide (CID 66745950) is 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide is CC1(C)C[C@@H](c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)cc4)cc23)CCS1(O)O.
What is the InChIKey of 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide?
The InChIKey is ZDKPUJGPFCRRON-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-22(2)11-14(7-8-29(22,27)28)19-12-25-20-17(19)9-15(10-18(20)21(24)26)13-3-5-16(23)6-4-13/h3-6,9-10,12,14,25,27-28H,7-8,11H2,1-2H3,(H2,24,26)/t14-/m0/s1.
What are the key properties of 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide?
3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 5.48, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66745950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).