ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile

C35H45N3 — CID 143952851

IUPACethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile
SMILESCC.CCCCCCc1cc(CNc2c(C#N)c3ccccc3n2C(CC)CC)ccc1-c1ccccc1
InChIInChI=1S/C33H39N3.C2H6/c1-4-7-8-10-17-27-22-25(20-21-29(27)26-15-11-9-12-16-26)24-35-33-31(23-34)30-18-13-14-19-32(30)36(33)28(5-2)6-3;1-2/h9,11-16,18-22,28,35H,4-8,10,17,24H2,1-3H3;1-2H3
InChIKeyQEURIPQNBISEHO-UHFFFAOYSA-N
MW507.77 g/mol
LogP10.30
Rot. Bonds12

About ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile

ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile (PubChem CID 143952851) has the molecular formula C35H45N3 and a molecular weight of 507.77 g/mol. Its IUPAC name is ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile.

Molecular Properties

Compound Nameethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile
PubChem CID143952851
Molecular FormulaC35H45N3
Molecular Weight507.77 g/mol
Exact Mass507.36
IUPAC Nameethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile
SMILESCC.CCCCCCc1cc(CNc2c(C#N)c3ccccc3n2C(CC)CC)ccc1-c1ccccc1
InChIInChI=1S/C33H39N3.C2H6/c1-4-7-8-10-17-27-22-25(20-21-29(27)26-15-11-9-12-16-26)24-35-33-31(23-34)30-18-13-14-19-32(30)36(33)28(5-2)6-3;1-2/h9,11-16,18-22,28,35H,4-8,10,17,24H2,1-3H3;1-2H3
InChIKeyQEURIPQNBISEHO-UHFFFAOYSA-N
XLogP10.30
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.77
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile?
The IUPAC name of ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile (CID 143952851) is ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile.
What is the SMILES notation for ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile?
The canonical SMILES for ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile is CC.CCCCCCc1cc(CNc2c(C#N)c3ccccc3n2C(CC)CC)ccc1-c1ccccc1.
What is the InChIKey of ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile?
The InChIKey is QEURIPQNBISEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3.C2H6/c1-4-7-8-10-17-27-22-25(20-21-29(27)26-15-11-9-12-16-26)24-35-33-31(23-34)30-18-13-14-19-32(30)36(33)28(5-2)6-3;1-2/h9,11-16,18-22,28,35H,4-8,10,17,24H2,1-3H3;1-2H3.
What are the key properties of ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile?
ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile has a molecular weight of 507.77 g/mol, XLogP of 10.30, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3-hexyl-4-phenylphenyl)methylamino]-1-pentan-3-ylindole-3-carbonitrile is sourced from PubChem (CID 143952851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).