6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane

C21H31N — CID 143756281

IUPAC6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane
SMILESC=C/C(=C\C)C1=CN=C2C1C=CC1=CC12C.CC.CCCC
InChIInChI=1S/C15H15N.C4H10.C2H6/c1-4-10(5-2)13-9-16-14-12(13)7-6-11-8-15(11,14)3;1-3-4-2;1-2/h4-9,12H,1H2,2-3H3;3-4H2,1-2H3;1-2H3/b10-5+;;
InChIKeyOYAHNUYSFPWUTO-XKYXOGKGSA-N
MW297.49 g/mol
LogP6.42
Rot. Bonds3

About 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane

6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane (PubChem CID 143756281) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane.

Molecular Properties

Compound Name6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane
PubChem CID143756281
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane
SMILESC=C/C(=C\C)C1=CN=C2C1C=CC1=CC12C.CC.CCCC
InChIInChI=1S/C15H15N.C4H10.C2H6/c1-4-10(5-2)13-9-16-14-12(13)7-6-11-8-15(11,14)3;1-3-4-2;1-2/h4-9,12H,1H2,2-3H3;3-4H2,1-2H3;1-2H3/b10-5+;;
InChIKeyOYAHNUYSFPWUTO-XKYXOGKGSA-N
XLogP6.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane with MolForge

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Related Compounds

5-[1-[2,3-Dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
CID 123280534
1,4-di(propan-2-yl)-6H-cyclopenta[c]pyridine
CID 20621283
2-(4-tert-butylcyclohexyl)-3H-azepine
CID 57032865
2-tert-butyl-4-ethyl-3H-azepine
CID 90743305
1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium
CID 123169985
4-(3-cyclohepta-1,6-dien-1-ylpropyl)-N-methylcyclohex-2-en-1-imine
CID 123586387
CID 123698691
CID 123698691
3-propyl-3aH-indole
CID 126641239
N-[(Z)-2-methylbut-1-enyl]-1-[2-(3-methylhex-4-en-3-yl)-2,3-dihydronaphthalen-1-yl]propan-1-imine
CID 130178634
(Z)-5-cyclopentyl-N-[(E)-2-ethenyl-5-ethyl-4,5-dimethylhept-1-enyl]non-2-en-4-imine
CID 130325532
2-[(2Z,4E,10Z,12E,15E,17Z)-7,7,8,13,15-pentamethyl-12-(2-methylcyclohepta-1,3,5,6-tetraen-1-yl)icosa-2,4,10,12,15,17,19-heptaen-5-yl]-3,4-dihydropyridine
CID 132235494
2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine
CID 134551045

Frequently Asked Questions

What is the IUPAC name of 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane?
The IUPAC name of 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane (CID 143756281) is 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane.
What is the SMILES notation for 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane?
The canonical SMILES for 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane is C=C/C(=C\C)C1=CN=C2C1C=CC1=CC12C.CC.CCCC.
What is the InChIKey of 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane?
The InChIKey is OYAHNUYSFPWUTO-XKYXOGKGSA-N. The full InChI is InChI=1S/C15H15N.C4H10.C2H6/c1-4-10(5-2)13-9-16-14-12(13)7-6-11-8-15(11,14)3;1-3-4-2;1-2/h4-9,12H,1H2,2-3H3;3-4H2,1-2H3;1-2H3/b10-5+;;.
What are the key properties of 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane?
6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane has a molecular weight of 297.49 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-3-[(3E)-penta-1,3-dien-3-yl]-3aH-cyclopropa[g]indole;butane;ethane is sourced from PubChem (CID 143756281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).