[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

C32H28N4O3 — CID 23972297

IUPAC[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C32H28N4O3/c1-3-29(31(37)33-22-15-17-28-24(19-22)23-12-8-9-13-27(23)36(28)4-2)39-32(38)21-14-16-25-26(18-21)35-30(34-25)20-10-6-5-7-11-20/h5-19,29H,3-4H2,1-2H3,(H,33,37)(H,34,35)
InChIKeySOCCNLXQCBVEDZ-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.93
Rot. Bonds7

About [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23972297) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
PubChem CID23972297
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C32H28N4O3/c1-3-29(31(37)33-22-15-17-28-24(19-22)23-12-8-9-13-27(23)36(28)4-2)39-32(38)21-14-16-25-26(18-21)35-30(34-25)20-10-6-5-7-11-20/h5-19,29H,3-4H2,1-2H3,(H,33,37)(H,34,35)
InChIKeySOCCNLXQCBVEDZ-UHFFFAOYSA-N
XLogP6.93
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23774111
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990
2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate
CID 175469021
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23999958
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23972299
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenoxy)butanamide
CID 17166239
[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23774229
(2S)-2-(3,5-dimethylphenoxy)-N-(9-ethylcarbazol-3-yl)butanamide
CID 28988595
N-(9-ethylcarbazol-3-yl)-2-(3-methylphenoxy)butanamide
CID 43905053
[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23944281

Frequently Asked Questions

What is the IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23972297) is [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The InChIKey is SOCCNLXQCBVEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-3-29(31(37)33-22-15-17-28-24(19-22)23-12-8-9-13-27(23)36(28)4-2)39-32(38)21-14-16-25-26(18-21)35-30(34-25)20-10-6-5-7-11-20/h5-19,29H,3-4H2,1-2H3,(H,33,37)(H,34,35).
What are the key properties of [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23972297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).