dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate

C29H25N3O4 — CID 122205281

IUPACdibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1cccc2c1N(c1ncccn1)CC2
InChIInChI=1S/C29H25N3O4/c33-27(35-19-21-9-3-1-4-10-21)25(28(34)36-20-22-11-5-2-6-12-22)24-14-7-13-23-15-18-32(26(23)24)29-30-16-8-17-31-29/h1-14,16-17,25H,15,18-20H2
InChIKeyYOYDQPHVXYLMAP-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.74
Rot. Bonds8

About dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate

dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate (PubChem CID 122205281) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate
PubChem CID122205281
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Namedibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1cccc2c1N(c1ncccn1)CC2
InChIInChI=1S/C29H25N3O4/c33-27(35-19-21-9-3-1-4-10-21)25(28(34)36-20-22-11-5-2-6-12-22)24-14-7-13-23-15-18-32(26(23)24)29-30-16-8-17-31-29/h1-14,16-17,25H,15,18-20H2
InChIKeyYOYDQPHVXYLMAP-UHFFFAOYSA-N
XLogP4.74
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
3-(7-phenylmethoxy-2,3-dihydroindol-1-yl)propan-1-amine
CID 130246784
benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 139697216
benzyl spiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-piperidine]-1'-carboxylate
CID 163321248
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
benzyl 5-(4-fluorophenyl)-4-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-1,3-oxazole-2-carboxylate
CID 174243747
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl (E,2R)-4-phenyl-2-pyridin-2-yloxybut-3-enoate
CID 132574243
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane
CID 142447186

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate?
The IUPAC name of dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate (CID 122205281) is dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate.
What is the SMILES notation for dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate?
The canonical SMILES for dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1cccc2c1N(c1ncccn1)CC2.
What is the InChIKey of dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate?
The InChIKey is YOYDQPHVXYLMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c33-27(35-19-21-9-3-1-4-10-21)25(28(34)36-20-22-11-5-2-6-12-22)24-14-7-13-23-15-18-32(26(23)24)29-30-16-8-17-31-29/h1-14,16-17,25H,15,18-20H2.
What are the key properties of dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate?
dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate has a molecular weight of 479.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(1-pyrimidin-2-yl-2,3-dihydroindol-7-yl)propanedioate is sourced from PubChem (CID 122205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).