2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate

C20H17N3O4 — CID 99812861

IUPAC2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCCN3C(=O)c4ccncc4C3=O)cc2c1C
InChIInChI=1S/C20H17N3O4/c1-11-12(2)22-17-4-3-13(9-15(11)17)20(26)27-8-7-23-18(24)14-5-6-21-10-16(14)19(23)25/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyOCRLJMMSHCQCIL-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.63
Rot. Bonds4

About 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 99812861) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID99812861
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCCN3C(=O)c4ccncc4C3=O)cc2c1C
InChIInChI=1S/C20H17N3O4/c1-11-12(2)22-17-4-3-13(9-15(11)17)20(26)27-8-7-23-18(24)14-5-6-21-10-16(14)19(23)25/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyOCRLJMMSHCQCIL-UHFFFAOYSA-N
XLogP2.63
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate
CID 166232666
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 3-methoxy-4-phenylmethoxybenzoate
CID 166232659
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
3-methyl-2-(4-methyl-3-pyridinyl)-1H-indole-5-carboxamide
CID 176886851
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18104064
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8892731
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18130420
(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 33002914
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 99812861) is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCCN3C(=O)c4ccncc4C3=O)cc2c1C.
What is the InChIKey of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is OCRLJMMSHCQCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-11-12(2)22-17-4-3-13(9-15(11)17)20(26)27-8-7-23-18(24)14-5-6-21-10-16(14)19(23)25/h3-6,9-10,22H,7-8H2,1-2H3.
What are the key properties of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 99812861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).