dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate

C29H25NO6 — CID 122373152

IUPACdimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)c1cn(-c2cc3c(cc2-c2ccccc2)CC(C(=O)OC)(C(=O)OC)C3)c2ccccc12
InChIInChI=1S/C29H25NO6/c1-34-26(31)23-17-30(24-12-8-7-11-21(23)24)25-14-20-16-29(27(32)35-2,28(33)36-3)15-19(20)13-22(25)18-9-5-4-6-10-18/h4-14,17H,15-16H2,1-3H3
InChIKeyMMANAQZILKLQOG-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.52
Rot. Bonds5

About dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate

dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 122373152) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID122373152
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Namedimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)c1cn(-c2cc3c(cc2-c2ccccc2)CC(C(=O)OC)(C(=O)OC)C3)c2ccccc12
InChIInChI=1S/C29H25NO6/c1-34-26(31)23-17-30(24-12-8-7-11-21(23)24)25-14-20-16-29(27(32)35-2,28(33)36-3)15-19(20)13-22(25)18-9-5-4-6-10-18/h4-14,17H,15-16H2,1-3H3
InChIKeyMMANAQZILKLQOG-UHFFFAOYSA-N
XLogP4.52
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate
CID 122373149
methyl 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 86708891
methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate
CID 132557632
methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate
CID 139048414
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
methyl 1-(2-methoxy-4-pyridinyl)indole-3-carboxylate
CID 178035448
methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate
CID 71023343
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate (CID 122373152) is dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate is COC(=O)c1cn(-c2cc3c(cc2-c2ccccc2)CC(C(=O)OC)(C(=O)OC)C3)c2ccccc12.
What is the InChIKey of dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is MMANAQZILKLQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6/c1-34-26(31)23-17-30(24-12-8-7-11-21(23)24)25-14-20-16-29(27(32)35-2,28(33)36-3)15-19(20)13-22(25)18-9-5-4-6-10-18/h4-14,17H,15-16H2,1-3H3.
What are the key properties of dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate?
dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 122373152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).