2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid

C29H19N5O3 — CID 15942614

IUPAC2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2c1
InChIInChI=1S/C29H19N5O3/c35-28(19-11-13-31-26-18(19)10-12-30-26)34-25-17-5-2-1-4-16(17)24-20(25)6-3-7-21(24)27-32-22-9-8-15(29(36)37)14-23(22)33-27/h1-14,25H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyKWLAIAJYMRKBEJ-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.30
Rot. Bonds4

About 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid

2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 15942614) has the molecular formula C29H19N5O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID15942614
Molecular FormulaC29H19N5O3
Molecular Weight485.50 g/mol
Exact Mass485.15
IUPAC Name2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2c1
InChIInChI=1S/C29H19N5O3/c35-28(19-11-13-31-26-18(19)10-12-30-26)34-25-17-5-2-1-4-16(17)24-20(25)6-3-7-21(24)27-32-22-9-8-15(29(36)37)14-23(22)33-27/h1-14,25H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyKWLAIAJYMRKBEJ-UHFFFAOYSA-N
XLogP5.30
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid (CID 15942614) is 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3cccc4c3-c3ccccc3C4NC(=O)c3ccnc4[nH]ccc34)[nH]c2c1.
What is the InChIKey of 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is KWLAIAJYMRKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N5O3/c35-28(19-11-13-31-26-18(19)10-12-30-26)34-25-17-5-2-1-4-16(17)24-20(25)6-3-7-21(24)27-32-22-9-8-15(29(36)37)14-23(22)33-27/h1-14,25H,(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid?
2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 15942614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).