methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C23H32N2O3 — CID 57400723

IUPACmethyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN2C[C@@H](C)O[C@@H](C)C2)CCCC1
InChIInChI=1S/C23H32N2O3/c1-16-14-24(15-17(2)28-16)11-6-12-25-21-8-5-4-7-19(21)20-13-18(23(26)27-3)9-10-22(20)25/h9-10,13,16-17H,4-8,11-12,14-15H2,1-3H3/t16-,17+
InChIKeyGGDCVBKOCBRZDT-CALCHBBNSA-N
MW384.52 g/mol
LogP3.81
Rot. Bonds5

About methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57400723) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57400723
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Namemethyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN2C[C@@H](C)O[C@@H](C)C2)CCCC1
InChIInChI=1S/C23H32N2O3/c1-16-14-24(15-17(2)28-16)11-6-12-25-21-8-5-4-7-19(21)20-13-18(23(26)27-3)9-10-22(20)25/h9-10,13,16-17H,4-8,11-12,14-15H2,1-3H3/t16-,17+
InChIKeyGGDCVBKOCBRZDT-CALCHBBNSA-N
XLogP3.81
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.81
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57400723) is methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCN2C[C@@H](C)O[C@@H](C)C2)CCCC1.
What is the InChIKey of methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is GGDCVBKOCBRZDT-CALCHBBNSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16-14-24(15-17(2)28-16)11-6-12-25-21-8-5-4-7-19(21)20-13-18(23(26)27-3)9-10-22(20)25/h9-10,13,16-17H,4-8,11-12,14-15H2,1-3H3/t16-,17+.
What are the key properties of methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57400723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).