[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium

C20H28BrNO5P+ — CID 173017694

IUPAC[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium
SMILESCC(C)OC(OC(C)C)([PH+]=O)c1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27BrNO5P/c1-12(2)25-20(28-24,26-13(3)4)17-16(21)14-10-8-9-11-15(14)22(17)18(23)27-19(5,6)7/h8-13H,1-7H3/p+1
InChIKeyCTFLXHSOPRNJMH-UHFFFAOYSA-O
MW473.32 g/mol
LogP6.17
Rot. Bonds6

About [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium

[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium (PubChem CID 173017694) has the molecular formula C20H28BrNO5P+ and a molecular weight of 473.32 g/mol. Its IUPAC name is [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium.

Molecular Properties

Compound Name[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium
PubChem CID173017694
Molecular FormulaC20H28BrNO5P+
Molecular Weight473.32 g/mol
Exact Mass472.09
IUPAC Name[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium
SMILESCC(C)OC(OC(C)C)([PH+]=O)c1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27BrNO5P/c1-12(2)25-20(28-24,26-13(3)4)17-16(21)14-10-8-9-11-15(14)22(17)18(23)27-19(5,6)7/h8-13H,1-7H3/p+1
InChIKeyCTFLXHSOPRNJMH-UHFFFAOYSA-O
XLogP6.17
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium with MolForge

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Related Compounds

tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
CID 134973676
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 3-benzyl-2-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 164671045
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium?
The IUPAC name of [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium (CID 173017694) is [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium.
What is the SMILES notation for [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium?
The canonical SMILES for [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium is CC(C)OC(OC(C)C)([PH+]=O)c1c(Br)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium?
The InChIKey is CTFLXHSOPRNJMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27BrNO5P/c1-12(2)25-20(28-24,26-13(3)4)17-16(21)14-10-8-9-11-15(14)22(17)18(23)27-19(5,6)7/h8-13H,1-7H3/p+1.
What are the key properties of [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium?
[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium has a molecular weight of 473.32 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium is sourced from PubChem (CID 173017694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).