3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

C41H33N5O10 — CID 123727025

IUPAC3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ncc(COc5cc(C6=C(c7c[nH]c8ccccc78)C(=O)NC6=O)cc(OC)c5OC)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C41H33N5O10/c1-51-27-11-20(12-28(52-2)35(27)54-4)31-34(41(50)46-38(31)47)25-17-44-37-23(25)10-19(15-43-37)18-56-30-14-21(13-29(53-3)36(30)55-5)32-33(40(49)45-39(32)48)24-16-42-26-9-7-6-8-22(24)26/h6-17,42H,18H2,1-5H3,(H,43,44)(H,45,48,49)(H,46,47,50)
InChIKeyGQICAIMQJIJWST-UHFFFAOYSA-N
MW755.74 g/mol
LogP4.80
Rot. Bonds12

About 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 123727025) has the molecular formula C41H33N5O10 and a molecular weight of 755.74 g/mol. Its IUPAC name is 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
PubChem CID123727025
Molecular FormulaC41H33N5O10
Molecular Weight755.74 g/mol
Exact Mass755.22
IUPAC Name3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ncc(COc5cc(C6=C(c7c[nH]c8ccccc78)C(=O)NC6=O)cc(OC)c5OC)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C41H33N5O10/c1-51-27-11-20(12-28(52-2)35(27)54-4)31-34(41(50)46-38(31)47)25-17-44-37-23(25)10-19(15-43-37)18-56-30-14-21(13-29(53-3)36(30)55-5)32-33(40(49)45-39(32)48)24-16-42-26-9-7-6-8-22(24)26/h6-17,42H,18H2,1-5H3,(H,43,44)(H,45,48,49)(H,46,47,50)
InChIKeyGQICAIMQJIJWST-UHFFFAOYSA-N
XLogP4.80
TPSA192.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.74
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione with MolForge

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Related Compounds

5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole
CID 46236221
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
CID 10441327
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 42611245
(6-Ethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 52951493
[2-(1H-indol-3-yl)-1H-imidazol-5-yl]-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 145972220
2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 162656194
[2-(1H-indol-3-yl)pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 166631242
[2-(6-phenylmethoxy-1H-indol-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155545647
[3-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-1-methylindol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145979778
[3-(1H-benzimidazol-2-yl)-1H-indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145980420
[1-ethyl-3-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145990202
3-(1H-indol-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 155520593

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 123727025) is 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is COc1cc(C2=C(c3c[nH]c4ncc(COc5cc(C6=C(c7c[nH]c8ccccc78)C(=O)NC6=O)cc(OC)c5OC)cc34)C(=O)NC2=O)cc(OC)c1OC.
What is the InChIKey of 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is GQICAIMQJIJWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N5O10/c1-51-27-11-20(12-28(52-2)35(27)54-4)31-34(41(50)46-38(31)47)25-17-44-37-23(25)10-19(15-43-37)18-56-30-14-21(13-29(53-3)36(30)55-5)32-33(40(49)45-39(32)48)24-16-42-26-9-7-6-8-22(24)26/h6-17,42H,18H2,1-5H3,(H,43,44)(H,45,48,49)(H,46,47,50).
What are the key properties of 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 755.74 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-2,3-dimethoxyphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 123727025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).