methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C21H25N3O2 — CID 57402505

IUPACmethyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCn2cncc2C)CCCC1
InChIInChI=1S/C21H25N3O2/c1-15-13-22-14-23(15)10-5-11-24-19-7-4-3-6-17(19)18-12-16(21(25)26-2)8-9-20(18)24/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyNCEVDEUQAGAGNS-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.90
Rot. Bonds5

About methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57402505) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57402505
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namemethyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCn2cncc2C)CCCC1
InChIInChI=1S/C21H25N3O2/c1-15-13-22-14-23(15)10-5-11-24-19-7-4-3-6-17(19)18-12-16(21(25)26-2)8-9-20(18)24/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyNCEVDEUQAGAGNS-UHFFFAOYSA-N
XLogP3.90
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57402505) is methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCn2cncc2C)CCCC1.
What is the InChIKey of methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is NCEVDEUQAGAGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-13-22-14-23(15)10-5-11-24-19-7-4-3-6-17(19)18-12-16(21(25)26-2)8-9-20(18)24/h8-9,12-14H,3-7,10-11H2,1-2H3.
What are the key properties of methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57402505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).