2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione

C30H40N2O9P2 — CID 91007931

IUPAC2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(Cc1cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2[nH]1)P(=O)(OCC)OCC
InChIInChI=1S/C30H40N2O9P2/c1-5-38-42(35,39-6-2)28(43(36,40-7-3)41-8-4)20-23-19-22-15-16-24(21-27(22)31-23)37-18-12-11-17-32-29(33)25-13-9-10-14-26(25)30(32)34/h9-10,13-16,19,21,28,31H,5-8,11-12,17-18,20H2,1-4H3
InChIKeyQCBOWBLWCSGQPK-UHFFFAOYSA-N
MW634.60 g/mol
LogP7.02
Rot. Bonds18

About 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione

2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione (PubChem CID 91007931) has the molecular formula C30H40N2O9P2 and a molecular weight of 634.60 g/mol. Its IUPAC name is 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
PubChem CID91007931
Molecular FormulaC30H40N2O9P2
Molecular Weight634.60 g/mol
Exact Mass634.22
IUPAC Name2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(Cc1cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2[nH]1)P(=O)(OCC)OCC
InChIInChI=1S/C30H40N2O9P2/c1-5-38-42(35,39-6-2)28(43(36,40-7-3)41-8-4)20-23-19-22-15-16-24(21-27(22)31-23)37-18-12-11-17-32-29(33)25-13-9-10-14-26(25)30(32)34/h9-10,13-16,19,21,28,31H,5-8,11-12,17-18,20H2,1-4H3
InChIKeyQCBOWBLWCSGQPK-UHFFFAOYSA-N
XLogP7.02
TPSA133.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 58658740
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
CID 70493533
2-[5-(3-methoxy-4-phenylphenoxy)pentyl]isoindole-1,3-dione
CID 21281161
2-[4-[[3-ethyl-2-(3-ethylhexan-3-yl)-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
CID 91427234
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione (CID 91007931) is 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione is CCOP(=O)(OCC)C(Cc1cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2[nH]1)P(=O)(OCC)OCC.
What is the InChIKey of 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
The InChIKey is QCBOWBLWCSGQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O9P2/c1-5-38-42(35,39-6-2)28(43(36,40-7-3)41-8-4)20-23-19-22-15-16-24(21-27(22)31-23)37-18-12-11-17-32-29(33)25-13-9-10-14-26(25)30(32)34/h9-10,13-16,19,21,28,31H,5-8,11-12,17-18,20H2,1-4H3.
What are the key properties of 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione?
2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione has a molecular weight of 634.60 g/mol, XLogP of 7.02, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 91007931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).