2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol

C24H25NO2 — CID 143214819

IUPAC2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol
SMILESCC(CC(C)n1c(-c2ccccc2)cc2c3ccccc3ccc21)C(O)O
InChIInChI=1S/C24H25NO2/c1-16(24(26)27)14-17(2)25-22-13-12-18-8-6-7-11-20(18)21(22)15-23(25)19-9-4-3-5-10-19/h3-13,15-17,24,26-27H,14H2,1-2H3
InChIKeyITJYLBLHGQBINX-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.36
Rot. Bonds5

About 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol

2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol (PubChem CID 143214819) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol.

Molecular Properties

Compound Name2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol
PubChem CID143214819
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol
SMILESCC(CC(C)n1c(-c2ccccc2)cc2c3ccccc3ccc21)C(O)O
InChIInChI=1S/C24H25NO2/c1-16(24(26)27)14-17(2)25-22-13-12-18-8-6-7-11-20(18)21(22)15-23(25)19-9-4-3-5-10-19/h3-13,15-17,24,26-27H,14H2,1-2H3
InChIKeyITJYLBLHGQBINX-UHFFFAOYSA-N
XLogP5.36
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[(E)-3-methyl-4-[(2-methylhydrazinyl)diazenyl]but-2-enyl]-2-phenylbenzo[e]indole
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3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid
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3-(4-phenanthren-3-ylphenyl)-9-phenylcarbazole
CID 88569888
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
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N-(1-naphthalen-1-ylethyl)-5-oxo-3-phenyl-1,2-oxazole-2-carboxamide
CID 59370579
3,6-dinaphthalen-2-yl-9-phenanthren-2-ylcarbazole
CID 177074724
2-methyl-3-naphthalen-2-ylpropane-1,1-diol
CID 20647932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol?
The IUPAC name of 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol (CID 143214819) is 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol.
What is the SMILES notation for 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol?
The canonical SMILES for 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol is CC(CC(C)n1c(-c2ccccc2)cc2c3ccccc3ccc21)C(O)O.
What is the InChIKey of 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol?
The InChIKey is ITJYLBLHGQBINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-16(24(26)27)14-17(2)25-22-13-12-18-8-6-7-11-20(18)21(22)15-23(25)19-9-4-3-5-10-19/h3-13,15-17,24,26-27H,14H2,1-2H3.
What are the key properties of 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol?
2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol has a molecular weight of 359.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylbenzo[e]indol-3-yl)pentane-1,1-diol is sourced from PubChem (CID 143214819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).