2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole

C30H28N2 — CID 66766019

IUPAC2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
SMILESCCCCCC=Cc1ccc2c(n1)[nH]c1ccc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C30H28N2/c1-2-3-4-5-9-12-26-18-19-27-28-21-25(17-20-29(28)32-30(27)31-26)24-15-13-23(14-16-24)22-10-7-6-8-11-22/h6-21H,2-5H2,1H3,(H,31,32)
InChIKeyRMCHFECSKCNSLD-UHFFFAOYSA-N
MW416.57 g/mol
LogP8.64
Rot. Bonds7

About 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole

2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole (PubChem CID 66766019) has the molecular formula C30H28N2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
PubChem CID66766019
Molecular FormulaC30H28N2
Molecular Weight416.57 g/mol
Exact Mass416.23
IUPAC Name2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
SMILESCCCCCC=Cc1ccc2c(n1)[nH]c1ccc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C30H28N2/c1-2-3-4-5-9-12-26-18-19-27-28-21-25(17-20-29(28)32-30(27)31-26)24-15-13-23(14-16-24)22-10-7-6-8-11-22/h6-21H,2-5H2,1H3,(H,31,32)
InChIKeyRMCHFECSKCNSLD-UHFFFAOYSA-N
XLogP8.64
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole (CID 66766019) is 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole is CCCCCC=Cc1ccc2c(n1)[nH]c1ccc(-c3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
The InChIKey is RMCHFECSKCNSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2/c1-2-3-4-5-9-12-26-18-19-27-28-21-25(17-20-29(28)32-30(27)31-26)24-15-13-23(14-16-24)22-10-7-6-8-11-22/h6-21H,2-5H2,1H3,(H,31,32).
What are the key properties of 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole has a molecular weight of 416.57 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 66766019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).