ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate

C26H26N2O3 — CID 10693124

IUPACethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(c4c(n3Cc3ccccc3)CCCC4=O)c(C)c2c1C
InChIInChI=1S/C26H26N2O3/c1-4-31-26(30)25-16(3)22-15(2)23-20(13-18(22)27-25)28(14-17-9-6-5-7-10-17)19-11-8-12-21(29)24(19)23/h5-7,9-10,13,27H,4,8,11-12,14H2,1-3H3
InChIKeyWTOCUOGRYBBJGJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.48
Rot. Bonds4

About ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate

ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate (PubChem CID 10693124) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate
PubChem CID10693124
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Nameethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(c4c(n3Cc3ccccc3)CCCC4=O)c(C)c2c1C
InChIInChI=1S/C26H26N2O3/c1-4-31-26(30)25-16(3)22-15(2)23-20(13-18(22)27-25)28(14-17-9-6-5-7-10-17)19-11-8-12-21(29)24(19)23/h5-7,9-10,13,27H,4,8,11-12,14H2,1-3H3
InChIKeyWTOCUOGRYBBJGJ-UHFFFAOYSA-N
XLogP5.48
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-5-[(1-benzyl-4-oxo-6,7-dihydro-5H-indol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10717602
ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
CID 54613702
ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 68923339
N-(2-amino-2-oxoethyl)-2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetamide
CID 45213080
ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate
CID 54754059
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 11-benzoyl-5-benzyl-3-methyl-12-oxo-8-thia-5,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-4-carboxylate
CID 54613699
ethyl 1-benzyl-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425649
2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2-methoxyethyl)-N-methylacetamide
CID 26394326
ethyl 6-hydroxy-3,4-dimethyl-1,9-dihydropyrrolo[2,3-b]carbazole-2-carboxylate
CID 10314040
ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984729

Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate?
The IUPAC name of ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate (CID 10693124) is ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate.
What is the SMILES notation for ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate?
The canonical SMILES for ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate is CCOC(=O)c1[nH]c2cc3c(c4c(n3Cc3ccccc3)CCCC4=O)c(C)c2c1C.
What is the InChIKey of ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate?
The InChIKey is WTOCUOGRYBBJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-31-26(30)25-16(3)22-15(2)23-20(13-18(22)27-25)28(14-17-9-6-5-7-10-17)19-11-8-12-21(29)24(19)23/h5-7,9-10,13,27H,4,8,11-12,14H2,1-3H3.
What are the key properties of ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate?
ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-3,4-dimethyl-5-oxo-1,6,7,8-tetrahydropyrrolo[2,3-b]carbazole-2-carboxylate is sourced from PubChem (CID 10693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).