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

C20H26N2O4S — CID 57395481

IUPACmethyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)N2CCC2)CCCC1
InChIInChI=1S/C20H26N2O4S/c1-26-20(23)15-8-9-19-17(14-15)16-6-2-3-7-18(16)22(19)12-5-13-27(24,25)21-10-4-11-21/h8-9,14H,2-7,10-13H2,1H3
InChIKeyMBJSHFUOLNROSF-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.73
Rot. Bonds6

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

methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57395481) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57395481
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)N2CCC2)CCCC1
InChIInChI=1S/C20H26N2O4S/c1-26-20(23)15-8-9-19-17(14-15)16-6-2-3-7-18(16)22(19)12-5-13-27(24,25)21-10-4-11-21/h8-9,14H,2-7,10-13H2,1H3
InChIKeyMBJSHFUOLNROSF-UHFFFAOYSA-N
XLogP2.73
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.73
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-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57395481) is methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)N2CCC2)CCCC1.
What is the InChIKey of methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is MBJSHFUOLNROSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-26-20(23)15-8-9-19-17(14-15)16-6-2-3-7-18(16)22(19)12-5-13-27(24,25)21-10-4-11-21/h8-9,14H,2-7,10-13H2,1H3.
What are the key properties of methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(azetidin-1-ylsulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57395481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).