4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

C23H15FN5O4+ — CID 123762016

IUPAC4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cnc2[nH+]c[nH]c2c1
InChIInChI=1S/C23H14FN5O4/c24-14-7-16-18(20-12(14)3-5-33-20)17(13-2-1-4-25-22(13)30)19(23(31)32)29(16)9-11-6-15-21(26-8-11)28-10-27-15/h1-8,10H,9H2,(H,25,30)(H,31,32)(H,26,27,28)/p+1
InChIKeyNCBDTNUTBYAZKR-UHFFFAOYSA-O
MW444.40 g/mol
LogP3.32
Rot. Bonds4

About 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 123762016) has the molecular formula C23H15FN5O4+ and a molecular weight of 444.40 g/mol. Its IUPAC name is 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
PubChem CID123762016
Molecular FormulaC23H15FN5O4+
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC Name4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cnc2[nH+]c[nH]c2c1
InChIInChI=1S/C23H14FN5O4/c24-14-7-16-18(20-12(14)3-5-33-20)17(13-2-1-4-25-22(13)30)19(23(31)32)29(16)9-11-6-15-21(26-8-11)28-10-27-15/h1-8,10H,9H2,(H,25,30)(H,31,32)(H,26,27,28)/p+1
InChIKeyNCBDTNUTBYAZKR-UHFFFAOYSA-O
XLogP3.32
TPSA131.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid with MolForge

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Related Compounds

4-Fluoranyl-6-[(7-Fluoranyl-4-Oxidanylidene-3h-Quinazolin-6-Yl)methyl]-8-(2-Oxidanylidene-1h-Pyridin-3-Yl)furo[2,3-E]indole-7-Carboxylic Acid
CID 135566393
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491128
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
6-(1H-benzimidazol-5-ylmethyl)-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774154
4-fluoro-6-[(6-fluoro-1H-benzimidazol-5-yl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774168
6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 49774179
4-Methoxy-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-2-carboxylic acid methyl ester
CID 11797983
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491135
(2S)-2-[[1-cyclohexyl-2-(2-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491162
6-[(2-amino-4-quinolyl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 44548247

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (CID 123762016) is 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cnc2[nH+]c[nH]c2c1.
What is the InChIKey of 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is NCBDTNUTBYAZKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H14FN5O4/c24-14-7-16-18(20-12(14)3-5-33-20)17(13-2-1-4-25-22(13)30)19(23(31)32)29(16)9-11-6-15-21(26-8-11)28-10-27-15/h1-8,10H,9H2,(H,25,30)(H,31,32)(H,26,27,28)/p+1.
What are the key properties of 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 444.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(1H-imidazo[4,5-b]pyridin-3-ium-6-ylmethyl)-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 123762016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).