3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C18H12F5N3O3 — CID 56658430

IUPAC3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESNC(=O)Nc1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H12F5N3O3/c19-10-2-3-12(20)8(5-10)7-26-13-4-1-9(18(21,22)23)6-11(13)14(25-17(24)29)15(26)16(27)28/h1-6H,7H2,(H,27,28)(H3,24,25,29)
InChIKeyGVARIWZSFJWCIK-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.18
Rot. Bonds4

About 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56658430) has the molecular formula C18H12F5N3O3 and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56658430
Molecular FormulaC18H12F5N3O3
Molecular Weight413.30 g/mol
Exact Mass413.08
IUPAC Name3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESNC(=O)Nc1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H12F5N3O3/c19-10-2-3-12(20)8(5-10)7-26-13-4-1-9(18(21,22)23)6-11(13)14(25-17(24)29)15(26)16(27)28/h1-6H,7H2,(H,27,28)(H3,24,25,29)
InChIKeyGVARIWZSFJWCIK-UHFFFAOYSA-N
XLogP4.18
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56658430) is 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is NC(=O)Nc1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is GVARIWZSFJWCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O3/c19-10-2-3-12(20)8(5-10)7-26-13-4-1-9(18(21,22)23)6-11(13)14(25-17(24)29)15(26)16(27)28/h1-6H,7H2,(H,27,28)(H3,24,25,29).
What are the key properties of 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 413.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-1-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56658430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).