6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

C24H19F4N3OS — CID 11719813

IUPAC6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2cc(CNCc3cc(F)cc(C(F)(F)F)c3)ccc2c1Sc1ccccc1
InChIInChI=1S/C24H19F4N3OS/c25-17-9-15(8-16(11-17)24(26,27)28)13-30-12-14-6-7-19-20(10-14)31-21(23(29)32)22(19)33-18-4-2-1-3-5-18/h1-11,30-31H,12-13H2,(H2,29,32)
InChIKeyLQSDXBNULXFTBP-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.87
Rot. Bonds7

About 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (PubChem CID 11719813) has the molecular formula C24H19F4N3OS and a molecular weight of 473.50 g/mol. Its IUPAC name is 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
PubChem CID11719813
Molecular FormulaC24H19F4N3OS
Molecular Weight473.50 g/mol
Exact Mass473.12
IUPAC Name6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2cc(CNCc3cc(F)cc(C(F)(F)F)c3)ccc2c1Sc1ccccc1
InChIInChI=1S/C24H19F4N3OS/c25-17-9-15(8-16(11-17)24(26,27)28)13-30-12-14-6-7-19-20(10-14)31-21(23(29)32)22(19)33-18-4-2-1-3-5-18/h1-11,30-31H,12-13H2,(H2,29,32)
InChIKeyLQSDXBNULXFTBP-UHFFFAOYSA-N
XLogP5.87
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(3-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11690230
6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756817
3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride
CID 76850758
5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11654110
6-[[[benzenesulfonyl(1H-pyrrol-2-yl)methyl]amino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67095838
[6-[[(4-bromophenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174270
[6-[[(2-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174571
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
CID 71625868
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171481

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The IUPAC name of 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (CID 11719813) is 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2cc(CNCc3cc(F)cc(C(F)(F)F)c3)ccc2c1Sc1ccccc1.
What is the InChIKey of 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The InChIKey is LQSDXBNULXFTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3OS/c25-17-9-15(8-16(11-17)24(26,27)28)13-30-12-14-6-7-19-20(10-14)31-21(23(29)32)22(19)33-18-4-2-1-3-5-18/h1-11,30-31H,12-13H2,(H2,29,32).
What are the key properties of 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is sourced from PubChem (CID 11719813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).