4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

C26H17FN2O4 — CID 58371632

IUPAC4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESO=C1CC=CC=C1c1c(C(=O)O)n(Cc2ccc3c(c2)CN=C3)c2cc(F)c3ccoc3c12
InChIInChI=1S/C26H17FN2O4/c27-19-10-20-23(25-17(19)7-8-33-25)22(18-3-1-2-4-21(18)30)24(26(31)32)29(20)13-14-5-6-15-11-28-12-16(15)9-14/h1-3,5-11H,4,12-13H2,(H,31,32)
InChIKeyNGASPUQBKNGGNS-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.12
Rot. Bonds4

About 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 58371632) has the molecular formula C26H17FN2O4 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
PubChem CID58371632
Molecular FormulaC26H17FN2O4
Molecular Weight440.43 g/mol
Exact Mass440.12
IUPAC Name4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESO=C1CC=CC=C1c1c(C(=O)O)n(Cc2ccc3c(c2)CN=C3)c2cc(F)c3ccoc3c12
InChIInChI=1S/C26H17FN2O4/c27-19-10-20-23(25-17(19)7-8-33-25)22(18-3-1-2-4-21(18)30)24(26(31)32)29(20)13-14-5-6-15-11-28-12-16(15)9-14/h1-3,5-11H,4,12-13H2,(H,31,32)
InChIKeyNGASPUQBKNGGNS-UHFFFAOYSA-N
XLogP5.12
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-fluoro-11-(3H-isoindol-5-ylmethyl)-4,14-dioxa-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16-heptaene-13,19-dione
CID 58371604
6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
CID 58371504
6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58241021
6-[(1-amino-6-fluoro-3H-isoindol-5-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[(2-fluoro-5-formylphenyl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[(6-fluoro-2-oxo-1,3-dihydroindol-5-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 160730676
5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240902
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
6-[(3-amino-6-fluoro-1-methylindazol-5-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;6-[(5-chloro-1,2-benzoxazol-6-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;6-[(6-chloro-3H-isoindol-5-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[[2-fluoro-5-[(E)-methoxyiminomethyl]phenyl]methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[(3-fluoro-7-oxo-8H-naphthalen-2-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid;methane
CID 172952920
1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58241007
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
6-[(5-carbamimidoyl-2-fluoro-4-methylsulfanylphenyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid;6-[(1-carbamoyl-5-chloroindazol-6-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[(7-fluoro-1-methyl-2,4-dioxoquinazolin-6-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid;4-fluoro-6-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid;methane
CID 160620877
4-fluoro-6-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 135566393
1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 58240884

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 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) is 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is O=C1CC=CC=C1c1c(C(=O)O)n(Cc2ccc3c(c2)CN=C3)c2cc(F)c3ccoc3c12.
What is the InChIKey of 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is NGASPUQBKNGGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O4/c27-19-10-20-23(25-17(19)7-8-33-25)22(18-3-1-2-4-21(18)30)24(26(31)32)29(20)13-14-5-6-15-11-28-12-16(15)9-14/h1-3,5-11H,4,12-13H2,(H,31,32).
What are the key properties of 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 440.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(3H-isoindol-5-ylmethyl)-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 58371632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).