diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate

C26H29NO4 — CID 54473969

IUPACdiethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCc2c(n(Cc3ccccc3)c3ccccc23)C1
InChIInChI=1S/C26H29NO4/c1-3-30-25(28)24(26(29)31-4-2)19-14-15-21-20-12-8-9-13-22(20)27(23(21)16-19)17-18-10-6-5-7-11-18/h5-13,19,24H,3-4,14-17H2,1-2H3
InChIKeyXKGKHTYPZXSGGA-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.54
Rot. Bonds7

About diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate

diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate (PubChem CID 54473969) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate
PubChem CID54473969
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namediethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCc2c(n(Cc3ccccc3)c3ccccc23)C1
InChIInChI=1S/C26H29NO4/c1-3-30-25(28)24(26(29)31-4-2)19-14-15-21-20-12-8-9-13-22(20)27(23(21)16-19)17-18-10-6-5-7-11-18/h5-13,19,24H,3-4,14-17H2,1-2H3
InChIKeyXKGKHTYPZXSGGA-UHFFFAOYSA-N
XLogP4.54
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
CID 101030468
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
2-(9-benzyl-4-oxo-2,3-dihydro-1H-carbazol-2-yl)acetic acid
CID 54144840
(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
CID 67866847
[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate
CID 12891847
ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 68923339
dibenzyl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 12038066
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 4-(1-benzyl-2-chloroindol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155927673

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate?
The IUPAC name of diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate (CID 54473969) is diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CCc2c(n(Cc3ccccc3)c3ccccc23)C1.
What is the InChIKey of diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate?
The InChIKey is XKGKHTYPZXSGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-30-25(28)24(26(29)31-4-2)19-14-15-21-20-12-8-9-13-22(20)27(23(21)16-19)17-18-10-6-5-7-11-18/h5-13,19,24H,3-4,14-17H2,1-2H3.
What are the key properties of diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate?
diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate has a molecular weight of 419.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate is sourced from PubChem (CID 54473969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).