2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol

C39H38N4O — CID 71268624

IUPAC2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN2CCCC12
InChIInChI=1S/C39H38N4O/c1-28-19-20-33-32(24-28)38-34-18-11-22-41(34)23-21-35(38)42(33)26-37(44)36-25-40-27-43(36)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31/h2-10,12-17,19-20,24-25,27,34,37,44H,11,18,21-23,26H2,1H3
InChIKeyWIIBHIODTXOTLU-UHFFFAOYSA-N
MW578.76 g/mol
LogP7.41
Rot. Bonds7

About 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol

2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol (PubChem CID 71268624) has the molecular formula C39H38N4O and a molecular weight of 578.76 g/mol. Its IUPAC name is 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol
PubChem CID71268624
Molecular FormulaC39H38N4O
Molecular Weight578.76 g/mol
Exact Mass578.30
IUPAC Name2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN2CCCC12
InChIInChI=1S/C39H38N4O/c1-28-19-20-33-32(24-28)38-34-18-11-22-41(34)23-21-35(38)42(33)26-37(44)36-25-40-27-43(36)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31/h2-10,12-17,19-20,24-25,27,34,37,44H,11,18,21-23,26H2,1H3
InChIKeyWIIBHIODTXOTLU-UHFFFAOYSA-N
XLogP7.41
TPSA46.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol?
The IUPAC name of 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol (CID 71268624) is 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol.
What is the SMILES notation for 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol?
The canonical SMILES for 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol is Cc1ccc2c(c1)c1c(n2CC(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN2CCCC12.
What is the InChIKey of 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol?
The InChIKey is WIIBHIODTXOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O/c1-28-19-20-33-32(24-28)38-34-18-11-22-41(34)23-21-35(38)42(33)26-37(44)36-25-40-27-43(36)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31/h2-10,12-17,19-20,24-25,27,34,37,44H,11,18,21-23,26H2,1H3.
What are the key properties of 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol?
2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol has a molecular weight of 578.76 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-(3-tritylimidazol-4-yl)ethanol is sourced from PubChem (CID 71268624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).