3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide

C47H33F9N8O4 — CID 87802060

IUPAC3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide
SMILESCc1cc(-c2c(C(N)=O)[nH]c3ccccc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F.NC(=O)c1[nH]c2ccccc2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1
InChIInChI=1S/C24H18F4N4O2.C23H15F5N4O2/c1-12-10-13(20-15-4-2-3-5-18(15)30-21(20)22(29)33)6-9-17(12)31-23(34)32-19-11-14(24(26,27)28)7-8-16(19)25;24-14-7-6-12(23(26,27)28)10-18(14)32-22(34)31-17-8-5-11(9-15(17)25)19-13-3-1-2-4-16(13)30-20(19)21(29)33/h2-11,30H,1H3,(H2,29,33)(H2,31,32,34);1-10,30H,(H2,29,33)(H2,31,32,34)
InChIKeyRGQXUXIDSFMECE-UHFFFAOYSA-N
MW944.81 g/mol
LogP11.92
Rot. Bonds8

About 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide

3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide (PubChem CID 87802060) has the molecular formula C47H33F9N8O4 and a molecular weight of 944.81 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide
PubChem CID87802060
Molecular FormulaC47H33F9N8O4
Molecular Weight944.81 g/mol
Exact Mass944.25
IUPAC Name3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide
SMILESCc1cc(-c2c(C(N)=O)[nH]c3ccccc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F.NC(=O)c1[nH]c2ccccc2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1
InChIInChI=1S/C24H18F4N4O2.C23H15F5N4O2/c1-12-10-13(20-15-4-2-3-5-18(15)30-21(20)22(29)33)6-9-17(12)31-23(34)32-19-11-14(24(26,27)28)7-8-16(19)25;24-14-7-6-12(23(26,27)28)10-18(14)32-22(34)31-17-8-5-11(9-15(17)25)19-13-3-1-2-4-16(13)30-20(19)21(29)33/h2-11,30H,1H3,(H2,29,33)(H2,31,32,34);1-10,30H,(H2,29,33)(H2,31,32,34)
InChIKeyRGQXUXIDSFMECE-UHFFFAOYSA-N
XLogP11.92
TPSA200.02 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.81
LogP ≤ 511.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide (CID 87802060) is 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide is Cc1cc(-c2c(C(N)=O)[nH]c3ccccc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F.NC(=O)c1[nH]c2ccccc2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide?
The InChIKey is RGQXUXIDSFMECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O2.C23H15F5N4O2/c1-12-10-13(20-15-4-2-3-5-18(15)30-21(20)22(29)33)6-9-17(12)31-23(34)32-19-11-14(24(26,27)28)7-8-16(19)25;24-14-7-6-12(23(26,27)28)10-18(14)32-22(34)31-17-8-5-11(9-15(17)25)19-13-3-1-2-4-16(13)30-20(19)21(29)33/h2-11,30H,1H3,(H2,29,33)(H2,31,32,34);1-10,30H,(H2,29,33)(H2,31,32,34).
What are the key properties of 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide?
3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide has a molecular weight of 944.81 g/mol, XLogP of 11.92, 8 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indole-2-carboxamide;3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 87802060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).