3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide

C24H18F4N4O3 — CID 11576719

IUPAC3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c(C(N)=O)[nH]c2c1
InChIInChI=1S/C24H18F4N4O3/c1-35-15-7-8-16-18(11-15)31-21(22(29)33)20(16)12-2-5-14(6-3-12)30-23(34)32-19-10-13(24(26,27)28)4-9-17(19)25/h2-11,31H,1H3,(H2,29,33)(H2,30,32,34)
InChIKeyZYZUIJBKEGMDGR-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.74
Rot. Bonds5

About 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide

3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 11576719) has the molecular formula C24H18F4N4O3 and a molecular weight of 486.43 g/mol. Its IUPAC name is 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide
PubChem CID11576719
Molecular FormulaC24H18F4N4O3
Molecular Weight486.43 g/mol
Exact Mass486.13
IUPAC Name3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c(C(N)=O)[nH]c2c1
InChIInChI=1S/C24H18F4N4O3/c1-35-15-7-8-16-18(11-15)31-21(22(29)33)20(16)12-2-5-14(6-3-12)30-23(34)32-19-10-13(24(26,27)28)4-9-17(19)25/h2-11,31H,1H3,(H2,29,33)(H2,30,32,34)
InChIKeyZYZUIJBKEGMDGR-UHFFFAOYSA-N
XLogP5.74
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide?
The IUPAC name of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide (CID 11576719) is 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c(C(N)=O)[nH]c2c1.
What is the InChIKey of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is ZYZUIJBKEGMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O3/c1-35-15-7-8-16-18(11-15)31-21(22(29)33)20(16)12-2-5-14(6-3-12)30-23(34)32-19-10-13(24(26,27)28)4-9-17(19)25/h2-11,31H,1H3,(H2,29,33)(H2,30,32,34).
What are the key properties of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide?
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 486.43 g/mol, XLogP of 5.74, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 11576719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).