[2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C31H37N2O8P — CID 170621202

IUPAC[2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)c1ncccc1n2Cc1ccc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C31H37N2O8P/c1-30(2,3)28(34)38-19-40-42(36,41-20-39-29(35)31(4,5)6)23-13-10-21(11-14-23)18-33-25-15-12-22(37-7)17-24(25)27-26(33)9-8-16-32-27/h8-17H,18-20H2,1-7H3
InChIKeyNBBIGIBNVVVYOL-UHFFFAOYSA-N
MW596.62 g/mol
LogP6.19
Rot. Bonds10

About [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 170621202) has the molecular formula C31H37N2O8P and a molecular weight of 596.62 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID170621202
Molecular FormulaC31H37N2O8P
Molecular Weight596.62 g/mol
Exact Mass596.23
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)c1ncccc1n2Cc1ccc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C31H37N2O8P/c1-30(2,3)28(34)38-19-40-42(36,41-20-39-29(35)31(4,5)6)23-13-10-21(11-14-23)18-33-25-15-12-22(37-7)17-24(25)27-26(33)9-8-16-32-27/h8-17H,18-20H2,1-7H3
InChIKeyNBBIGIBNVVVYOL-UHFFFAOYSA-N
XLogP6.19
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 170621202) is [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is COc1ccc2c(c1)c1ncccc1n2Cc1ccc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is NBBIGIBNVVVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N2O8P/c1-30(2,3)28(34)38-19-40-42(36,41-20-39-29(35)31(4,5)6)23-13-10-21(11-14-23)18-33-25-15-12-22(37-7)17-24(25)27-26(33)9-8-16-32-27/h8-17H,18-20H2,1-7H3.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 596.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[4-[(8-methoxypyrido[3,2-b]indol-5-yl)methyl]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170621202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).