methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C20H26N2O3 — CID 57402502

IUPACmethyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCC(=O)N(C)C)CCCC1
InChIInChI=1S/C20H26N2O3/c1-21(2)19(23)9-6-12-22-17-8-5-4-7-15(17)16-13-14(20(24)25-3)10-11-18(16)22/h10-11,13H,4-9,12H2,1-3H3
InChIKeyICZRKUHVLZKQSR-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.18
Rot. Bonds5

About methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57402502) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57402502
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCC(=O)N(C)C)CCCC1
InChIInChI=1S/C20H26N2O3/c1-21(2)19(23)9-6-12-22-17-8-5-4-7-15(17)16-13-14(20(24)25-3)10-11-18(16)22/h10-11,13H,4-9,12H2,1-3H3
InChIKeyICZRKUHVLZKQSR-UHFFFAOYSA-N
XLogP3.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
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-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57402502) is methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCC(=O)N(C)C)CCCC1.
What is the InChIKey of methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is ICZRKUHVLZKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-21(2)19(23)9-6-12-22-17-8-5-4-7-15(17)16-13-14(20(24)25-3)10-11-18(16)22/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[4-(dimethylamino)-4-oxobutyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).