[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C25H28N2O5 — CID 42902545

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1OC
InChIInChI=1S/C25H28N2O5/c1-15-4-7-20-18(10-15)19-12-17(6-8-21(19)27-20)25(29)32-14-24(28)26-13-16-5-9-22(30-2)23(11-16)31-3/h5-6,8-9,11-12,15,27H,4,7,10,13-14H2,1-3H3,(H,26,28)
InChIKeyBHXVOUBPZHJJGV-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.78
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 42902545) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID42902545
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1OC
InChIInChI=1S/C25H28N2O5/c1-15-4-7-20-18(10-15)19-12-17(6-8-21(19)27-20)25(29)32-14-24(28)26-13-16-5-9-22(30-2)23(11-16)31-3/h5-6,8-9,11-12,15,27H,4,7,10,13-14H2,1-3H3,(H,26,28)
InChIKeyBHXVOUBPZHJJGV-UHFFFAOYSA-N
XLogP3.78
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649029
[2-oxo-2-(propan-2-ylamino)ethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649013
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42969662
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 16541981
[2-(furan-2-ylmethylamino)-2-oxoethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2654493
[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 51660182
(4-cyano-2-methoxyphenyl) (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8894187
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 3678302
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 60518250
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 9117094
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 42902545) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is COc1ccc(CNC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is BHXVOUBPZHJJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15-4-7-20-18(10-15)19-12-17(6-8-21(19)27-20)25(29)32-14-24(28)26-13-16-5-9-22(30-2)23(11-16)31-3/h5-6,8-9,11-12,15,27H,4,7,10,13-14H2,1-3H3,(H,26,28).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 42902545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).