methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C23H23N3O2 — CID 57395485

IUPACmethyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCc2nc3ccccc3[nH]2)CCCC1
InChIInChI=1S/C23H23N3O2/c1-28-23(27)15-10-11-21-17(14-15)16-6-2-5-9-20(16)26(21)13-12-22-24-18-7-3-4-8-19(18)25-22/h3-4,7-8,10-11,14H,2,5-6,9,12-13H2,1H3,(H,24,25)
InChIKeyNONKKVBDLOETAF-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.43
Rot. Bonds4

About methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57395485) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57395485
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Namemethyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCc2nc3ccccc3[nH]2)CCCC1
InChIInChI=1S/C23H23N3O2/c1-28-23(27)15-10-11-21-17(14-15)16-6-2-5-9-20(16)26(21)13-12-22-24-18-7-3-4-8-19(18)25-22/h3-4,7-8,10-11,14H,2,5-6,9,12-13H2,1H3,(H,24,25)
InChIKeyNONKKVBDLOETAF-UHFFFAOYSA-N
XLogP4.43
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57395485) is methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCc2nc3ccccc3[nH]2)CCCC1.
What is the InChIKey of methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is NONKKVBDLOETAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-28-23(27)15-10-11-21-17(14-15)16-6-2-5-9-20(16)26(21)13-12-22-24-18-7-3-4-8-19(18)25-22/h3-4,7-8,10-11,14H,2,5-6,9,12-13H2,1H3,(H,24,25).
What are the key properties of methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57395485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).