2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid

C24H16F3NO5 — CID 162584824

IUPAC2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid
SMILESO=C1CCC=CC=C1c1c(C(=O)O)n(Cc2ccccc2F)c2ccc3c(c12)OC(F)(F)O3
InChIInChI=1S/C24H16F3NO5/c25-15-8-5-4-6-13(15)12-28-16-10-11-18-22(33-24(26,27)32-18)20(16)19(21(28)23(30)31)14-7-2-1-3-9-17(14)29/h1-2,4-8,10-11H,3,9,12H2,(H,30,31)
InChIKeyNMEGWABKYQXDTA-UHFFFAOYSA-N
MW455.39 g/mol
LogP5.15
Rot. Bonds4

About 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid

2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid (PubChem CID 162584824) has the molecular formula C24H16F3NO5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid
PubChem CID162584824
Molecular FormulaC24H16F3NO5
Molecular Weight455.39 g/mol
Exact Mass455.10
IUPAC Name2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid
SMILESO=C1CCC=CC=C1c1c(C(=O)O)n(Cc2ccccc2F)c2ccc3c(c12)OC(F)(F)O3
InChIInChI=1S/C24H16F3NO5/c25-15-8-5-4-6-13(15)12-28-16-10-11-18-22(33-24(26,27)32-18)20(16)19(21(28)23(30)31)14-7-2-1-3-9-17(14)29/h1-2,4-8,10-11H,3,9,12H2,(H,30,31)
InChIKeyNMEGWABKYQXDTA-UHFFFAOYSA-N
XLogP5.15
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid with MolForge

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Related Compounds

2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-[1,3]dioxolo[4,5-e]indole-7-carboxamide
CID 59283465
6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
CID 162142486
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
CID 143773976
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
CID 25226741
7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid
CID 59434770
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid;6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;6-[(6-cyclopropyl-3-fluoro-2-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)-6-[(3-oxo-4H-quinoxalin-2-yl)methyl]furo[2,3-e]indole-7-carboxylic acid
CID 162142482
4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
CID 58371632
9-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612310
5-chloro-1-[(2,3-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132789
1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240851
4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid
CID 166241559

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
The IUPAC name of 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid (CID 162584824) is 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
The canonical SMILES for 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid is O=C1CCC=CC=C1c1c(C(=O)O)n(Cc2ccccc2F)c2ccc3c(c12)OC(F)(F)O3.
What is the InChIKey of 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
The InChIKey is NMEGWABKYQXDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO5/c25-15-8-5-4-6-13(15)12-28-16-10-11-18-22(33-24(26,27)32-18)20(16)19(21(28)23(30)31)14-7-2-1-3-9-17(14)29/h1-2,4-8,10-11H,3,9,12H2,(H,30,31).
What are the key properties of 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid has a molecular weight of 455.39 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[(2-fluorophenyl)methyl]-8-(7-oxocyclohepta-1,3-dien-1-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid is sourced from PubChem (CID 162584824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).