2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate

C34H31N3O8 — CID 54207153

IUPAC2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate
SMILESCC1=CC(c2cc(O)n(-c3cc(C)cc(C(=O)OCCN4C(=O)C=C(c5ccccc5)C4=O)c3)c2O)Cc2c1c(O)n(C)c2O
InChIInChI=1S/C34H31N3O8/c1-18-11-22(34(44)45-10-9-36-27(38)16-24(31(36)41)20-7-5-4-6-8-20)14-23(12-18)37-28(39)17-25(32(37)42)21-13-19(2)29-26(15-21)30(40)35(3)33(29)43/h4-8,11-14,16-17,21,39-40,42-43H,9-10,15H2,1-3H3
InChIKeyPTHKDPCQLVEQSI-UHFFFAOYSA-N
MW609.64 g/mol
LogP4.30
Rot. Bonds7

About 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate

2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate (PubChem CID 54207153) has the molecular formula C34H31N3O8 and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate.

Molecular Properties

Compound Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate
PubChem CID54207153
Molecular FormulaC34H31N3O8
Molecular Weight609.64 g/mol
Exact Mass609.21
IUPAC Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate
SMILESCC1=CC(c2cc(O)n(-c3cc(C)cc(C(=O)OCCN4C(=O)C=C(c5ccccc5)C4=O)c3)c2O)Cc2c1c(O)n(C)c2O
InChIInChI=1S/C34H31N3O8/c1-18-11-22(34(44)45-10-9-36-27(38)16-24(31(36)41)20-7-5-4-6-8-20)14-23(12-18)37-28(39)17-25(32(37)42)21-13-19(2)29-26(15-21)30(40)35(3)33(29)43/h4-8,11-14,16-17,21,39-40,42-43H,9-10,15H2,1-3H3
InChIKeyPTHKDPCQLVEQSI-UHFFFAOYSA-N
XLogP4.30
TPSA154.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.64
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
CID 54282835
2-[1,3-Dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate
CID 91126267
methyl 1-acetyl-2-hydroxy-3-[N-[[4-(hydroxymethyl)phenyl]methyl]-C-(6-methylcyclohexen-1-yl)carbonimidoyl]indole-6-carboxylate
CID 164021973

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate?
The IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate (CID 54207153) is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate.
What is the SMILES notation for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate?
The canonical SMILES for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate is CC1=CC(c2cc(O)n(-c3cc(C)cc(C(=O)OCCN4C(=O)C=C(c5ccccc5)C4=O)c3)c2O)Cc2c1c(O)n(C)c2O.
What is the InChIKey of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate?
The InChIKey is PTHKDPCQLVEQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O8/c1-18-11-22(34(44)45-10-9-36-27(38)16-24(31(36)41)20-7-5-4-6-8-20)14-23(12-18)37-28(39)17-25(32(37)42)21-13-19(2)29-26(15-21)30(40)35(3)33(29)43/h4-8,11-14,16-17,21,39-40,42-43H,9-10,15H2,1-3H3.
What are the key properties of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate?
2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate has a molecular weight of 609.64 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate is sourced from PubChem (CID 54207153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).