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

C30H28N2 — CID 68766438

IUPAC4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
SMILESCCCCC/C=C/c1ccnc2[nH]c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c12
InChIInChI=1S/C30H28N2/c1-2-3-4-5-7-12-25-19-20-31-30-29(25)27-21-26(17-18-28(27)32-30)24-15-13-23(14-16-24)22-10-8-6-9-11-22/h6-21H,2-5H2,1H3,(H,31,32)/b12-7+
InChIKeyAWDZQMCJWMPRQN-KPKJPENVSA-N
MW416.57 g/mol
LogP8.64
Rot. Bonds7

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

4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole (PubChem CID 68766438) has the molecular formula C30H28N2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
PubChem CID68766438
Molecular FormulaC30H28N2
Molecular Weight416.57 g/mol
Exact Mass416.23
IUPAC Name4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
SMILESCCCCC/C=C/c1ccnc2[nH]c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c12
InChIInChI=1S/C30H28N2/c1-2-3-4-5-7-12-25-19-20-31-30-29(25)27-21-26(17-18-28(27)32-30)24-15-13-23(14-16-24)22-10-8-6-9-11-22/h6-21H,2-5H2,1H3,(H,31,32)/b12-7+
InChIKeyAWDZQMCJWMPRQN-KPKJPENVSA-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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Related Compounds

4-hept-1-enyl-6-(3-nitrophenyl)-9H-pyrido[2,3-b]indole
CID 66766285
2-hept-1-enyl-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
CID 66766019
4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 66766287
6-(4-methoxyphenyl)-4-pentyl-9H-pyrido[2,3-b]indole
CID 68759369
3-[(E)-hept-1-enyl]-2-phenylpyridine
CID 23657471
2-hept-1-enyl-6-(3-nitrophenyl)-9H-pyrido[2,3-b]indole
CID 66766291
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole
CID 123746411
2-[(E)-dodec-1-enyl]pyridine
CID 166438666
[(E)-octadec-1-enyl]benzene
CID 22722345
1-[(E)-dec-1-enyl]naphthalene
CID 11807631
1-[(E)-tetradec-1-enyl]naphthalene
CID 101307495
2-[(E)-dec-1-enyl]-1H-indole
CID 118043504

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole (CID 68766438) is 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole is CCCCC/C=C/c1ccnc2[nH]c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c12.
What is the InChIKey of 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
The InChIKey is AWDZQMCJWMPRQN-KPKJPENVSA-N. The full InChI is InChI=1S/C30H28N2/c1-2-3-4-5-7-12-25-19-20-31-30-29(25)27-21-26(17-18-28(27)32-30)24-15-13-23(14-16-24)22-10-8-6-9-11-22/h6-21H,2-5H2,1H3,(H,31,32)/b12-7+.
What are the key properties of 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole?
4-[(E)-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 4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 68766438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).