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

C25H35N3O3 — CID 57397329

IUPACmethyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN2CCCC(C(=O)N(C)C)C2)CCCC1
InChIInChI=1S/C25H35N3O3/c1-26(2)24(29)19-8-6-13-27(17-19)14-7-15-28-22-10-5-4-9-20(22)21-16-18(25(30)31-3)11-12-23(21)28/h11-12,16,19H,4-10,13-15,17H2,1-3H3
InChIKeyAUHKOGVKULFDQF-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.50
Rot. Bonds6

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

methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57397329) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57397329
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Namemethyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN2CCCC(C(=O)N(C)C)C2)CCCC1
InChIInChI=1S/C25H35N3O3/c1-26(2)24(29)19-8-6-13-27(17-19)14-7-15-28-22-10-5-4-9-20(22)21-16-18(25(30)31-3)11-12-23(21)28/h11-12,16,19H,4-10,13-15,17H2,1-3H3
InChIKeyAUHKOGVKULFDQF-UHFFFAOYSA-N
XLogP3.50
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.50
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-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57397329) is methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCN2CCCC(C(=O)N(C)C)C2)CCCC1.
What is the InChIKey of methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is AUHKOGVKULFDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-26(2)24(29)19-8-6-13-27(17-19)14-7-15-28-22-10-5-4-9-20(22)21-16-18(25(30)31-3)11-12-23(21)28/h11-12,16,19H,4-10,13-15,17H2,1-3H3.
What are the key properties of methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[3-(dimethylcarbamoyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57397329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).