ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole

C27H35NO2 — CID 143214591

IUPACethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole
SMILESCC.CCCc1ccc(-n2c(-c3ccccc3)cc3c2CC(C)CC3)cc1.O=CO
InChIInChI=1S/C24H27N.C2H6.CH2O2/c1-3-7-19-11-14-22(15-12-19)25-23-16-18(2)10-13-21(23)17-24(25)20-8-5-4-6-9-20;1-2;2-1-3/h4-6,8-9,11-12,14-15,17-18H,3,7,10,13,16H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyMXQLMBNBUAYGBM-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.95
Rot. Bonds4

About ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole

ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole (PubChem CID 143214591) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole.

Molecular Properties

Compound Nameethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole
PubChem CID143214591
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Nameethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole
SMILESCC.CCCc1ccc(-n2c(-c3ccccc3)cc3c2CC(C)CC3)cc1.O=CO
InChIInChI=1S/C24H27N.C2H6.CH2O2/c1-3-7-19-11-14-22(15-12-19)25-23-16-18(2)10-13-21(23)17-24(25)20-8-5-4-6-9-20;1-2;2-1-3/h4-6,8-9,11-12,14-15,17-18H,3,7,10,13,16H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyMXQLMBNBUAYGBM-UHFFFAOYSA-N
XLogP6.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole?
The IUPAC name of ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole (CID 143214591) is ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole.
What is the SMILES notation for ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole?
The canonical SMILES for ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole is CC.CCCc1ccc(-n2c(-c3ccccc3)cc3c2CC(C)CC3)cc1.O=CO.
What is the InChIKey of ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole?
The InChIKey is MXQLMBNBUAYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N.C2H6.CH2O2/c1-3-7-19-11-14-22(15-12-19)25-23-16-18(2)10-13-21(23)17-24(25)20-8-5-4-6-9-20;1-2;2-1-3/h4-6,8-9,11-12,14-15,17-18H,3,7,10,13,16H2,1-2H3;1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole?
ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole has a molecular weight of 405.58 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole is sourced from PubChem (CID 143214591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).