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

C30H27N3O4 — CID 23744460

IUPAC[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCCC(=O)n4c5c(c6ccccc64)CCCC5)cc3[nH]2)cc1
InChIInChI=1S/C30H27N3O4/c1-36-21-13-10-19(11-14-21)29-31-24-15-12-20(18-25(24)32-29)30(35)37-17-16-28(34)33-26-8-4-2-6-22(26)23-7-3-5-9-27(23)33/h2,4,6,8,10-15,18H,3,5,7,9,16-17H2,1H3,(H,31,32)
InChIKeyHUBAXUDOYQTTNM-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.96
Rot. Bonds6

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

[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23744460) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23744460
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCCC(=O)n4c5c(c6ccccc64)CCCC5)cc3[nH]2)cc1
InChIInChI=1S/C30H27N3O4/c1-36-21-13-10-19(11-14-21)29-31-24-15-12-20(18-25(24)32-29)30(35)37-17-16-28(34)33-26-8-4-2-6-22(26)23-7-3-5-9-27(23)33/h2,4,6,8,10-15,18H,3,5,7,9,16-17H2,1H3,(H,31,32)
InChIKeyHUBAXUDOYQTTNM-UHFFFAOYSA-N
XLogP5.96
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.96
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-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 23744460) is [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OCCC(=O)n4c5c(c6ccccc64)CCCC5)cc3[nH]2)cc1.
What is the InChIKey of [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is HUBAXUDOYQTTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-36-21-13-10-19(11-14-21)29-31-24-15-12-20(18-25(24)32-29)30(35)37-17-16-28(34)33-26-8-4-2-6-22(26)23-7-3-5-9-27(23)33/h2,4,6,8,10-15,18H,3,5,7,9,16-17H2,1H3,(H,31,32).
What are the key properties of [3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 5.96, 6 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-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23744460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).