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

C25H27N3O2 — CID 57395486

IUPACmethyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCc2nc3cc(C)c(C)cc3[nH]2)CCCC1
InChIInChI=1S/C25H27N3O2/c1-15-12-20-21(13-16(15)2)27-24(26-20)10-11-28-22-7-5-4-6-18(22)19-14-17(25(29)30-3)8-9-23(19)28/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27)
InChIKeyUNEVSGYRSLGITK-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.04
Rot. Bonds4

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

methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57395486) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57395486
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Namemethyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCc2nc3cc(C)c(C)cc3[nH]2)CCCC1
InChIInChI=1S/C25H27N3O2/c1-15-12-20-21(13-16(15)2)27-24(26-20)10-11-28-22-7-5-4-6-18(22)19-14-17(25(29)30-3)8-9-23(19)28/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27)
InChIKeyUNEVSGYRSLGITK-UHFFFAOYSA-N
XLogP5.04
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.04
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-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57395486) is methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCc2nc3cc(C)c(C)cc3[nH]2)CCCC1.
What is the InChIKey of methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is UNEVSGYRSLGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-15-12-20-21(13-16(15)2)27-24(26-20)10-11-28-22-7-5-4-6-18(22)19-14-17(25(29)30-3)8-9-23(19)28/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27).
What are the key properties of methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57395486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).