acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene

C30H52N2O2 — CID 143634178

IUPACacetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene
SMILESC=CC.C=CC(=C)CCN1c2ccc(C)cc2C2CN(C)CCCCC21.CC.CC.CC(=O)O
InChIInChI=1S/C21H30N2.C3H6.C2H4O2.2C2H6/c1-5-16(2)11-13-23-20-8-6-7-12-22(4)15-19(20)18-14-17(3)9-10-21(18)23;1-3-2;1-2(3)4;2*1-2/h5,9-10,14,19-20H,1-2,6-8,11-13,15H2,3-4H3;3H,1H2,2H3;1H3,(H,3,4);2*1-2H3
InChIKeyQQOHSAKYGMUPNR-UHFFFAOYSA-N
MW472.76 g/mol
LogP7.85
Rot. Bonds4

About acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene

acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene (PubChem CID 143634178) has the molecular formula C30H52N2O2 and a molecular weight of 472.76 g/mol. Its IUPAC name is acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene.

Molecular Properties

Compound Nameacetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene
PubChem CID143634178
Molecular FormulaC30H52N2O2
Molecular Weight472.76 g/mol
Exact Mass472.40
IUPAC Nameacetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene
SMILESC=CC.C=CC(=C)CCN1c2ccc(C)cc2C2CN(C)CCCCC21.CC.CC.CC(=O)O
InChIInChI=1S/C21H30N2.C3H6.C2H4O2.2C2H6/c1-5-16(2)11-13-23-20-8-6-7-12-22(4)15-19(20)18-14-17(3)9-10-21(18)23;1-3-2;1-2(3)4;2*1-2/h5,9-10,14,19-20H,1-2,6-8,11-13,15H2,3-4H3;3H,1H2,2H3;1H3,(H,3,4);2*1-2H3
InChIKeyQQOHSAKYGMUPNR-UHFFFAOYSA-N
XLogP7.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene with MolForge

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Related Compounds

(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 58147095
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-piperidin-1-ylethanone
CID 3346113
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
CID 10366424
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene?
The IUPAC name of acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene (CID 143634178) is acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene.
What is the SMILES notation for acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene?
The canonical SMILES for acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene is C=CC.C=CC(=C)CCN1c2ccc(C)cc2C2CN(C)CCCCC21.CC.CC.CC(=O)O.
What is the InChIKey of acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene?
The InChIKey is QQOHSAKYGMUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2.C3H6.C2H4O2.2C2H6/c1-5-16(2)11-13-23-20-8-6-7-12-22(4)15-19(20)18-14-17(3)9-10-21(18)23;1-3-2;1-2(3)4;2*1-2/h5,9-10,14,19-20H,1-2,6-8,11-13,15H2,3-4H3;3H,1H2,2H3;1H3,(H,3,4);2*1-2H3.
What are the key properties of acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene?
acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene has a molecular weight of 472.76 g/mol, XLogP of 7.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,10-dimethyl-7-(3-methylidenepent-4-enyl)-3,4,5,6,6a,11b-hexahydro-1H-azocino[4,3-b]indole;ethane;prop-1-ene is sourced from PubChem (CID 143634178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).