1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol

C29H41NO7P2S — CID 44579676

IUPAC1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol
SMILESCCOP(=O)(OCC)C(O)(CCCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)(OCC)OCC
InChIInChI=1S/C29H41NO7P2S/c1-5-34-38(32,35-6-2)29(31,39(33,36-7-3)37-8-4)20-13-14-21-30-26-17-11-9-15-23(26)24-19-22-40-27-18-12-10-16-25(27)28(24)30/h9-12,15-18,31H,5-8,13-14,19-22H2,1-4H3
InChIKeyGEVKGMGNENOVBG-UHFFFAOYSA-N
MW609.66 g/mol
LogP8.31
Rot. Bonds15

About 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol

1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol (PubChem CID 44579676) has the molecular formula C29H41NO7P2S and a molecular weight of 609.66 g/mol. Its IUPAC name is 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol.

Molecular Properties

Compound Name1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol
PubChem CID44579676
Molecular FormulaC29H41NO7P2S
Molecular Weight609.66 g/mol
Exact Mass609.21
IUPAC Name1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol
SMILESCCOP(=O)(OCC)C(O)(CCCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)(OCC)OCC
InChIInChI=1S/C29H41NO7P2S/c1-5-34-38(32,35-6-2)29(31,39(33,36-7-3)37-8-4)20-13-14-21-30-26-17-11-9-15-23(26)24-19-22-40-27-18-12-10-16-25(27)28(24)30/h9-12,15-18,31H,5-8,13-14,19-22H2,1-4H3
InChIKeyGEVKGMGNENOVBG-UHFFFAOYSA-N
XLogP8.31
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 58.31
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'}

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Related Compounds

tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol
CID 44579722
12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 86076241
N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 131738171
5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine
CID 11545552
9-methoxy-12-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 59676060
N,N-diethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517068
4-oxo-4-(6H-thiochromeno[4,3-b]indol-11-yl)butanoic acid
CID 155782183
5-heptyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 66614798
2-[6-(diethylcarbamoyl)-6H-thiochromeno[4,3-b]indol-11-yl]ethyl methanesulfonate;ethane
CID 123954152
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
CID 11481719
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol?
The IUPAC name of 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol (CID 44579676) is 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol.
What is the SMILES notation for 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol?
The canonical SMILES for 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol is CCOP(=O)(OCC)C(O)(CCCCn1c2c(c3ccccc31)CCSc1ccccc1-2)P(=O)(OCC)OCC.
What is the InChIKey of 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol?
The InChIKey is GEVKGMGNENOVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO7P2S/c1-5-34-38(32,35-6-2)29(31,39(33,36-7-3)37-8-4)20-13-14-21-30-26-17-11-9-15-23(26)24-19-22-40-27-18-12-10-16-25(27)28(24)30/h9-12,15-18,31H,5-8,13-14,19-22H2,1-4H3.
What are the key properties of 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol?
1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol has a molecular weight of 609.66 g/mol, XLogP of 8.31, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(diethoxyphosphoryl)-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)pentan-1-ol is sourced from PubChem (CID 44579676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).