N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine

C28H39N3 — CID 143757134

IUPACN-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine
SMILESC/C=C(\C=N\CCC)C1=CN=C2C1C=CC1CC21NC1=CC(C(CCC)CCC)=CC1
InChIInChI=1S/C28H39N3/c1-5-9-21(10-6-2)22-11-13-24(16-22)31-28-17-23(28)12-14-25-26(19-30-27(25)28)20(8-4)18-29-15-7-3/h8,11-12,14,16,18-19,21,23,25,31H,5-7,9-10,13,15,17H2,1-4H3/b20-8+,29-18+
InChIKeyHVUSJLZTCHDHDB-ONHAKBJDSA-N
MW417.64 g/mol
LogP6.72
Rot. Bonds11

About N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine

N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine (PubChem CID 143757134) has the molecular formula C28H39N3 and a molecular weight of 417.64 g/mol. Its IUPAC name is N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine.

Molecular Properties

Compound NameN-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine
PubChem CID143757134
Molecular FormulaC28H39N3
Molecular Weight417.64 g/mol
Exact Mass417.31
IUPAC NameN-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine
SMILESC/C=C(\C=N\CCC)C1=CN=C2C1C=CC1CC21NC1=CC(C(CCC)CCC)=CC1
InChIInChI=1S/C28H39N3/c1-5-9-21(10-6-2)22-11-13-24(16-22)31-28-17-23(28)12-14-25-26(19-30-27(25)28)20(8-4)18-29-15-7-3/h8,11-12,14,16,18-19,21,23,25,31H,5-7,9-10,13,15,17H2,1-4H3/b20-8+,29-18+
InChIKeyHVUSJLZTCHDHDB-ONHAKBJDSA-N
XLogP6.72
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine with MolForge

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Related Compounds

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
ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine
CID 143756549
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
N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane
CID 143757184
5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine
CID 143756550

Frequently Asked Questions

What is the IUPAC name of N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine?
The IUPAC name of N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine (CID 143757134) is N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine.
What is the SMILES notation for N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine?
The canonical SMILES for N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine is C/C=C(\C=N\CCC)C1=CN=C2C1C=CC1CC21NC1=CC(C(CCC)CCC)=CC1.
What is the InChIKey of N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine?
The InChIKey is HVUSJLZTCHDHDB-ONHAKBJDSA-N. The full InChI is InChI=1S/C28H39N3/c1-5-9-21(10-6-2)22-11-13-24(16-22)31-28-17-23(28)12-14-25-26(19-30-27(25)28)20(8-4)18-29-15-7-3/h8,11-12,14,16,18-19,21,23,25,31H,5-7,9-10,13,15,17H2,1-4H3/b20-8+,29-18+.
What are the key properties of N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine?
N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine has a molecular weight of 417.64 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine is sourced from PubChem (CID 143757134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).