methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

C23H21N3O6 — CID 10717728

IUPACmethyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CC1C(=O)N(CCCN3C(=O)C=CC3=O)C(=O)C1C2
InChIInChI=1S/C23H21N3O6/c1-32-23(31)26-17-6-3-2-5-13(17)14-11-15-16(12-18(14)26)22(30)25(21(15)29)10-4-9-24-19(27)7-8-20(24)28/h2-3,5-8,15-16H,4,9-12H2,1H3
InChIKeyNDCSDSFWIRAYAI-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.27
Rot. Bonds4

About methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (PubChem CID 10717728) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
PubChem CID10717728
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Namemethyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CC1C(=O)N(CCCN3C(=O)C=CC3=O)C(=O)C1C2
InChIInChI=1S/C23H21N3O6/c1-32-23(31)26-17-6-3-2-5-13(17)14-11-15-16(12-18(14)26)22(30)25(21(15)29)10-4-9-24-19(27)7-8-20(24)28/h2-3,5-8,15-16H,4,9-12H2,1H3
InChIKeyNDCSDSFWIRAYAI-UHFFFAOYSA-N
XLogP1.27
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

9-(2-fluoroethyl)-N,N-dipropyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57394282
N-ethyl-9-(2-fluoroethyl)-N-propyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57399492
9-(2-fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57401257
(4S)-N,N-diethyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 118731302
Methyl 4-[3-(piperidine-1-carbonyl)carbazol-9-yl]butanoate
CID 56651355
6-fluoro-9-(2-fluoro-ethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid diethylamide
CID 57390875
9-(2-fluoroethyl)-N-methyl-N-propan-2-yl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57396030
7-fluoro-9-(2-fluoro-ethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid diethylamide
CID 57399616
5-fluoro-9-(2-fluoro-ethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid diethylamide
CID 57403127
2-(3-Dimethylaminopropyl)-4,5,6,10c-tetrahydro-3ah-pyrrolo[3,4-c]carbazole-1,3-dione
CID 3130166
6-(3-Aminopropyl)-4,9-dimethylpyrrolo[3,4-C]carbazole-1,3(2H,6H)-dione
CID 6540255
2-(6H-Isoindolo[2,1-a]indol-11-yl)-N,N-dipropylacetamide
CID 374074

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The IUPAC name of methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (CID 10717728) is methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate.
What is the SMILES notation for methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The canonical SMILES for methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate is COC(=O)n1c2c(c3ccccc31)CC1C(=O)N(CCCN3C(=O)C=CC3=O)C(=O)C1C2.
What is the InChIKey of methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The InChIKey is NDCSDSFWIRAYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-32-23(31)26-17-6-3-2-5-13(17)14-11-15-16(12-18(14)26)22(30)25(21(15)29)10-4-9-24-19(27)7-8-20(24)28/h2-3,5-8,15-16H,4,9-12H2,1H3.
What are the key properties of methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate is sourced from PubChem (CID 10717728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).