3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine

C27H37N3 — CID 143756685

IUPAC3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine
SMILESC=C/N=C/C(=C\C)C1=CN=C2C(NC3=CC(C(CCC)CCC)=CC3)=CC(C)CC12
InChIInChI=1S/C27H37N3/c1-6-10-21(11-7-2)22-12-13-23(16-22)30-26-15-19(5)14-24-25(18-29-27(24)26)20(8-3)17-28-9-4/h8-9,12,15-19,21,24,30H,4,6-7,10-11,13-14H2,1-3,5H3/b20-8+,28-17+
InChIKeyTWSZLXZOXIYMSI-YSGSRXMISA-N
MW403.61 g/mol
LogP7.05
Rot. Bonds10

About 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine

3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine (PubChem CID 143756685) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine.

Molecular Properties

Compound Name3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine
PubChem CID143756685
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC Name3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine
SMILESC=C/N=C/C(=C\C)C1=CN=C2C(NC3=CC(C(CCC)CCC)=CC3)=CC(C)CC12
InChIInChI=1S/C27H37N3/c1-6-10-21(11-7-2)22-12-13-23(16-22)30-26-15-19(5)14-24-25(18-29-27(24)26)20(8-3)17-28-9-4/h8-9,12,15-19,21,24,30H,4,6-7,10-11,13-14H2,1-3,5H3/b20-8+,28-17+
InChIKeyTWSZLXZOXIYMSI-YSGSRXMISA-N
XLogP7.05
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine with MolForge

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Related Compounds

(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine
CID 143111725
(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine;1-[(Z)-[(E)-3,8-dimethyldec-2-enylidene]amino]ethenamine;propane
CID 143604514
N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine
CID 143722122
5-cyclopentyl-N-[5-methyl-3-[(Z)-1-propan-2-yliminobut-2-en-2-yl]-4,5-dihydro-3aH-indol-7-yl]-1,3-dihydropyrrol-2-imine
CID 143757024
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CID 143757134
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2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
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CID 167169105
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(3Z,5Z)-N-[3-[[4-(3-ethyl-2H-pyrrol-2-yl)cyclopenta-1,3-dien-1-yl]methyl]pent-1-en-2-yl]-4,5-dimethylhepta-3,5-dien-1-amine
CID 173878531
7,8-Bis(3-methylidenehepta-4,6-dienyl)-1,2,3,3a,4,5-hexahydropyrrolo[3,4-e]indole
CID 176088928

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine?
The IUPAC name of 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine (CID 143756685) is 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine.
What is the SMILES notation for 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine?
The canonical SMILES for 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine is C=C/N=C/C(=C\C)C1=CN=C2C(NC3=CC(C(CCC)CCC)=CC3)=CC(C)CC12.
What is the InChIKey of 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine?
The InChIKey is TWSZLXZOXIYMSI-YSGSRXMISA-N. The full InChI is InChI=1S/C27H37N3/c1-6-10-21(11-7-2)22-12-13-23(16-22)30-26-15-19(5)14-24-25(18-29-27(24)26)20(8-3)17-28-9-4/h8-9,12,15-19,21,24,30H,4,6-7,10-11,13-14H2,1-3,5H3/b20-8+,28-17+.
What are the key properties of 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine?
3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine has a molecular weight of 403.61 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine is sourced from PubChem (CID 143756685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).