[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid

C23H24F3N3O4S — CID 175992945

IUPAC[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O4S/c24-23(25,26)14-29-20-3-1-2-19(28-17-8-10-34(32,33)11-9-17)18(20)12-21(29)16-6-4-15(5-7-16)13-27-22(30)31/h1-7,12,17,27-28H,8-11,13-14H2,(H,30,31)
InChIKeyAUDGUSTZWXOMCC-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.63
Rot. Bonds6

About [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid

[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid (PubChem CID 175992945) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
PubChem CID175992945
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O4S/c24-23(25,26)14-29-20-3-1-2-19(28-17-8-10-34(32,33)11-9-17)18(20)12-21(29)16-6-4-15(5-7-16)13-27-22(30)31/h1-7,12,17,27-28H,8-11,13-14H2,(H,30,31)
InChIKeyAUDGUSTZWXOMCC-UHFFFAOYSA-N
XLogP4.63
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide
CID 157048436
N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048389
tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate
CID 157047838
2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047817
N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide
CID 170381118
5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
CID 130338411
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372912
benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
CID 169238220
5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynoylamino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 170381130
N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130357835

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid (CID 175992945) is [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid is O=C(O)NCc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cc1.
What is the InChIKey of [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid?
The InChIKey is AUDGUSTZWXOMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c24-23(25,26)14-29-20-3-1-2-19(28-17-8-10-34(32,33)11-9-17)18(20)12-21(29)16-6-4-15(5-7-16)13-27-22(30)31/h1-7,12,17,27-28H,8-11,13-14H2,(H,30,31).
What are the key properties of [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid?
[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid has a molecular weight of 495.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 175992945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).