dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate

C29H28F2NO7P — CID 155701388

IUPACdibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1
InChIInChI=1S/C29H28F2NO7P/c1-3-38-40(35,39-4-2)29(30,31)24-15-16-25-23(17-24)18-26(27(33)36-19-21-11-7-5-8-12-21)32(25)28(34)37-20-22-13-9-6-10-14-22/h5-18H,3-4,19-20H2,1-2H3
InChIKeyKAYCRBPDMHMZGB-UHFFFAOYSA-N
MW571.51 g/mol
LogP7.50
Rot. Bonds11

About dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate

dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate (PubChem CID 155701388) has the molecular formula C29H28F2NO7P and a molecular weight of 571.51 g/mol. Its IUPAC name is dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate
PubChem CID155701388
Molecular FormulaC29H28F2NO7P
Molecular Weight571.51 g/mol
Exact Mass571.16
IUPAC Namedibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1
InChIInChI=1S/C29H28F2NO7P/c1-3-38-40(35,39-4-2)29(30,31)24-15-16-25-23(17-24)18-26(27(33)36-19-21-11-7-5-8-12-21)32(25)28(34)37-20-22-13-9-6-10-14-22/h5-18H,3-4,19-20H2,1-2H3
InChIKeyKAYCRBPDMHMZGB-UHFFFAOYSA-N
XLogP7.50
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl (2R,3S)-3-benzyl-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 91519216
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002
dibenzyl triazole-1,5-dicarboxylate
CID 170210626
1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 142778868
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
CID 139124709
2-[[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]methoxy]ethyl-trimethylsilane
CID 134937653
methyl 2-[4-[[(2S)-2-amino-2-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoyl]amino]butoxy]benzoate
CID 152761665

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate?
The IUPAC name of dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate (CID 155701388) is dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate is CCOP(=O)(OCC)C(F)(F)c1ccc2c(c1)cc(C(=O)OCc1ccccc1)n2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate?
The InChIKey is KAYCRBPDMHMZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2NO7P/c1-3-38-40(35,39-4-2)29(30,31)24-15-16-25-23(17-24)18-26(27(33)36-19-21-11-7-5-8-12-21)32(25)28(34)37-20-22-13-9-6-10-14-22/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate?
dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate has a molecular weight of 571.51 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-[diethoxyphosphoryl(difluoro)methyl]indole-1,2-dicarboxylate is sourced from PubChem (CID 155701388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).