5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone

C27H14F9N3O3 — CID 158440664

IUPAC5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone
SMILESFc1cc2cc[nH]c2cc1F.O=C(O)c1c[nH]c2cc(F)c(F)cc12.O=C(c1c[nH]c2cc(F)c(F)cc12)C(F)(F)F
InChIInChI=1S/C10H4F5NO.C9H5F2NO2.C8H5F2N/c11-6-1-4-5(9(17)10(13,14)15)3-16-8(4)2-7(6)12;10-6-1-4-5(9(13)14)3-12-8(4)2-7(6)11;9-6-3-5-1-2-11-8(5)4-7(6)10/h1-3,16H;1-3,12H,(H,13,14);1-4,11H
InChIKeyHCTUFPWHKHWQNQ-UHFFFAOYSA-N
MW599.41 g/mol
LogP7.78
Rot. Bonds2

About 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone

5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 158440664) has the molecular formula C27H14F9N3O3 and a molecular weight of 599.41 g/mol. Its IUPAC name is 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone
PubChem CID158440664
Molecular FormulaC27H14F9N3O3
Molecular Weight599.41 g/mol
Exact Mass599.09
IUPAC Name5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone
SMILESFc1cc2cc[nH]c2cc1F.O=C(O)c1c[nH]c2cc(F)c(F)cc12.O=C(c1c[nH]c2cc(F)c(F)cc12)C(F)(F)F
InChIInChI=1S/C10H4F5NO.C9H5F2NO2.C8H5F2N/c11-6-1-4-5(9(17)10(13,14)15)3-16-8(4)2-7(6)12;10-6-1-4-5(9(13)14)3-12-8(4)2-7(6)11;9-6-3-5-1-2-11-8(5)4-7(6)10/h1-3,16H;1-3,12H,(H,13,14);1-4,11H
InChIKeyHCTUFPWHKHWQNQ-UHFFFAOYSA-N
XLogP7.78
TPSA101.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.41
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
1H-Indole-7-carboxylic acid
CID 74281
Chromopyrrolic acid
CID 11326613
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Tmc-205
CID 9794548
2-{[2-(1H-Indol-3-YL)ethyl]amino}-5-nitrobenzoic acid
CID 24849961
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
(1R,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl 5-Fluoro-1Hindole-3-carboxylate
CID 11580890
6-Fluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767831
4,6-Difluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767833
4-[3-(2,6-Difluorobenzoyl)indol-1-yl]benzoic acid
CID 118141954
(S)-4,6-Difluoro-5-(4-(tetrahydro-2H-pyran-2-yl)phenyl)-1H-indole-3-carboxylic Acid
CID 121396404

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone (CID 158440664) is 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone is Fc1cc2cc[nH]c2cc1F.O=C(O)c1c[nH]c2cc(F)c(F)cc12.O=C(c1c[nH]c2cc(F)c(F)cc12)C(F)(F)F.
What is the InChIKey of 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is HCTUFPWHKHWQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO.C9H5F2NO2.C8H5F2N/c11-6-1-4-5(9(17)10(13,14)15)3-16-8(4)2-7(6)12;10-6-1-4-5(9(13)14)3-12-8(4)2-7(6)11;9-6-3-5-1-2-11-8(5)4-7(6)10/h1-3,16H;1-3,12H,(H,13,14);1-4,11H.
What are the key properties of 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone?
5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 599.41 g/mol, XLogP of 7.78, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1H-indole;5,6-difluoro-1H-indole-3-carboxylic acid;1-(5,6-difluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 158440664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).