3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine

C26H32N2 — CID 123933874

IUPAC3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
SMILESCC1CN=C2CC(C3=C(CCCN)CC=C(C4=CC=CCC=C4)C=C3)C=CC21
InChIInChI=1S/C26H32N2/c1-19-18-28-26-17-23(13-14-24(19)26)25-15-12-21(10-11-22(25)9-6-16-27)20-7-4-2-3-5-8-20/h2,4-5,7-8,10,12-15,19,23-24H,3,6,9,11,16-18,27H2,1H3
InChIKeyUMEYVLZFONGKMH-UHFFFAOYSA-N
MW372.56 g/mol
LogP5.63
Rot. Bonds5

About 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine

3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine (PubChem CID 123933874) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
PubChem CID123933874
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
SMILESCC1CN=C2CC(C3=C(CCCN)CC=C(C4=CC=CCC=C4)C=C3)C=CC21
InChIInChI=1S/C26H32N2/c1-19-18-28-26-17-23(13-14-24(19)26)25-15-12-21(10-11-22(25)9-6-16-27)20-7-4-2-3-5-8-20/h2,4-5,7-8,10,12-15,19,23-24H,3,6,9,11,16-18,27H2,1H3
InChIKeyUMEYVLZFONGKMH-UHFFFAOYSA-N
XLogP5.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine with MolForge

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Related Compounds

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CID 88933574
(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine
CID 88992140
3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole
CID 129215631
[2-[N-ethyl-C-[(4Z,6Z)-3-methylocta-4,6-dienyl]carbonimidoyl]cyclohexen-1-yl]methanamine
CID 143606113
(Z)-7-cyclohexyl-3,3,5-trimethyl-7-methyliminohept-5-en-1-amine;(3Z)-2-methylpenta-1,3-diene
CID 145299304
2-imino-6-[(5E)-9-methyldeca-5,9-dien-2-yl]-4-[(E)-prop-1-enyl]cyclohex-3-en-1-amine
CID 155273962
(12Z)-15-azatricyclo[9.7.0.02,8]octadeca-1(11),9,12,15-tetraen-6-amine
CID 156515185
[6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine
CID 166808997
3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine
CID 166847234
(4Z,6Z)-3-[C-[(E)-1-cyclopropylprop-1-enyl]-N-ethylcarbonimidoyl]-9-ethyl-2-methylcyclonona-4,6-dien-1-amine
CID 169682331
1-[[2-[(4-Ethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-2,4-dien-1-ylidene]amino]-3-methylheptan-1-amine
CID 173965953
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CID 174330256

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
The IUPAC name of 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine (CID 123933874) is 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine is CC1CN=C2CC(C3=C(CCCN)CC=C(C4=CC=CCC=C4)C=C3)C=CC21.
What is the InChIKey of 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
The InChIKey is UMEYVLZFONGKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2/c1-19-18-28-26-17-23(13-14-24(19)26)25-15-12-21(10-11-22(25)9-6-16-27)20-7-4-2-3-5-8-20/h2,4-5,7-8,10,12-15,19,23-24H,3,6,9,11,16-18,27H2,1H3.
What are the key properties of 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine?
3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine has a molecular weight of 372.56 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclohepta-1,3,6-trien-1-yl-2-(3-methyl-3,3a,6,7-tetrahydro-2H-indol-6-yl)cyclohepta-1,3,5-trien-1-yl]propan-1-amine is sourced from PubChem (CID 123933874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).