[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C25H27NO6 — CID 16541981

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-14-5-7-19-17(9-14)18-10-15(6-8-20(18)26-19)25(28)32-13-21(27)16-11-22(29-2)24(31-4)23(12-16)30-3/h6,8,10-12,14,26H,5,7,9,13H2,1-4H3
InChIKeyITJZFWZWKLCTHJ-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.36
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 16541981) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID16541981
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-14-5-7-19-17(9-14)18-10-15(6-8-20(18)26-19)25(28)32-13-21(27)16-11-22(29-2)24(31-4)23(12-16)30-3/h6,8,10-12,14,26H,5,7,9,13H2,1-4H3
InChIKeyITJZFWZWKLCTHJ-UHFFFAOYSA-N
XLogP4.36
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42902545
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42969662
[2-oxo-2-(propan-2-ylamino)ethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649013
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 9117094
[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 51660182
[2-(2-methylpropylamino)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649029
pyridin-2-ylmethyl 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 43009061
(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8894187
[2-(furan-2-ylmethylamino)-2-oxoethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2654493
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4052175
(6R)-N-(2-methoxyphenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 26538290
[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 45351677

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 16541981) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is COc1cc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is ITJZFWZWKLCTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-14-5-7-19-17(9-14)18-10-15(6-8-20(18)26-19)25(28)32-13-21(27)16-11-22(29-2)24(31-4)23(12-16)30-3/h6,8,10-12,14,26H,5,7,9,13H2,1-4H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 16541981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).