[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C28H24N4O3 — CID 23802740

IUPAC[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESO=C(OCCC(=O)n1c2c(c3ccccc31)CCCC2)c1ccc2nc(-c3cccnc3)[nH]c2c1
InChIInChI=1S/C28H24N4O3/c33-26(32-24-9-3-1-7-20(24)21-8-2-4-10-25(21)32)13-15-35-28(34)18-11-12-22-23(16-18)31-27(30-22)19-6-5-14-29-17-19/h1,3,5-7,9,11-12,14,16-17H,2,4,8,10,13,15H2,(H,30,31)
InChIKeyINMMTUPTRMORCW-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.35
Rot. Bonds5

About [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23802740) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
PubChem CID23802740
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESO=C(OCCC(=O)n1c2c(c3ccccc31)CCCC2)c1ccc2nc(-c3cccnc3)[nH]c2c1
InChIInChI=1S/C28H24N4O3/c33-26(32-24-9-3-1-7-20(24)21-8-2-4-10-25(21)32)13-15-35-28(34)18-11-12-22-23(16-18)31-27(30-22)19-6-5-14-29-17-19/h1,3,5-7,9,11-12,14,16-17H,2,4,8,10,13,15H2,(H,30,31)
InChIKeyINMMTUPTRMORCW-UHFFFAOYSA-N
XLogP5.35
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23802740) is [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is O=C(OCCC(=O)n1c2c(c3ccccc31)CCCC2)c1ccc2nc(-c3cccnc3)[nH]c2c1.
What is the InChIKey of [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is INMMTUPTRMORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c33-26(32-24-9-3-1-7-20(24)21-8-2-4-10-25(21)32)13-15-35-28(34)18-11-12-22-23(16-18)31-27(30-22)19-6-5-14-29-17-19/h1,3,5-7,9,11-12,14,16-17H,2,4,8,10,13,15H2,(H,30,31).
What are the key properties of [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23802740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).