3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile

C33H43N3 — CID 123791509

IUPAC3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile
SMILESCCC1=CC=C(CCCCC/N=C2\C=C/CC(C)C/C=C\2C2C=c3ccn(CCC#N)c3=CC2)CC1
InChIInChI=1S/C33H43N3/c1-3-27-13-15-28(16-14-27)10-5-4-6-22-35-32-11-7-9-26(2)12-18-31(32)29-17-19-33-30(25-29)20-24-36(33)23-8-21-34/h7,11,13,15,18-20,24-26,29H,3-6,8-10,12,14,16-17,22-23H2,1-2H3/b11-7-,31-18-,35-32+
InChIKeyUGENVXKOJXSHHB-FRCAMUOPSA-N
MW481.73 g/mol
LogP6.95
Rot. Bonds10

About 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile

3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile (PubChem CID 123791509) has the molecular formula C33H43N3 and a molecular weight of 481.73 g/mol. Its IUPAC name is 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile
PubChem CID123791509
Molecular FormulaC33H43N3
Molecular Weight481.73 g/mol
Exact Mass481.35
IUPAC Name3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile
SMILESCCC1=CC=C(CCCCC/N=C2\C=C/CC(C)C/C=C\2C2C=c3ccn(CCC#N)c3=CC2)CC1
InChIInChI=1S/C33H43N3/c1-3-27-13-15-28(16-14-27)10-5-4-6-22-35-32-11-7-9-26(2)12-18-31(32)29-17-19-33-30(25-29)20-24-36(33)23-8-21-34/h7,11,13,15,18-20,24-26,29H,3-6,8-10,12,14,16-17,22-23H2,1-2H3/b11-7-,31-18-,35-32+
InChIKeyUGENVXKOJXSHHB-FRCAMUOPSA-N
XLogP6.95
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile (CID 123791509) is 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile is CCC1=CC=C(CCCCC/N=C2\C=C/CC(C)C/C=C\2C2C=c3ccn(CCC#N)c3=CC2)CC1.
What is the InChIKey of 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile?
The InChIKey is UGENVXKOJXSHHB-FRCAMUOPSA-N. The full InChI is InChI=1S/C33H43N3/c1-3-27-13-15-28(16-14-27)10-5-4-6-22-35-32-11-7-9-26(2)12-18-31(32)29-17-19-33-30(25-29)20-24-36(33)23-8-21-34/h7,11,13,15,18-20,24-26,29H,3-6,8-10,12,14,16-17,22-23H2,1-2H3/b11-7-,31-18-,35-32+.
What are the key properties of 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile?
3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile has a molecular weight of 481.73 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1E,6Z)-8-[5-(4-ethylcyclohexa-1,3-dien-1-yl)pentylimino]-4-methylcycloocta-1,6-dien-1-yl]-5,6-dihydroindol-1-yl]propanenitrile is sourced from PubChem (CID 123791509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).