[(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate

C28H37NO2 — CID 102383475

IUPAC[(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate
SMILESC=C1CCC2CCC[C@H](OC(C)=O)[C@@]2(CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H37NO2/c1-19(2)9-8-16-28-23(10-7-13-27(28)31-21(4)30)15-14-20(3)25(28)17-22-18-29-26-12-6-5-11-24(22)26/h5-6,9,11-12,18,23,25,27,29H,3,7-8,10,13-17H2,1-2,4H3/t23?,25-,27+,28-/m1/s1
InChIKeyWBHLXJJLLQTETG-WDUMIWSNSA-N
MW419.61 g/mol
LogP7.14
Rot. Bonds6

About [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate

[(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate (PubChem CID 102383475) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate
PubChem CID102383475
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name[(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate
SMILESC=C1CCC2CCC[C@H](OC(C)=O)[C@@]2(CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H37NO2/c1-19(2)9-8-16-28-23(10-7-13-27(28)31-21(4)30)15-14-20(3)25(28)17-22-18-29-26-12-6-5-11-24(22)26/h5-6,9,11-12,18,23,25,27,29H,3,7-8,10,13-17H2,1-2,4H3/t23?,25-,27+,28-/m1/s1
InChIKeyWBHLXJJLLQTETG-WDUMIWSNSA-N
XLogP7.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate with MolForge

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Related Compounds

[5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 14137873
3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
CID 113086472
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
N-but-3-enyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 11448238
3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole
CID 71745531
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
5-(1H-indol-3-yl)-2-methylpent-2-enoic acid
CID 91332063
tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate
CID 110189012
N-hydroxy-3-[4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123731300
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073224

Frequently Asked Questions

What is the IUPAC name of [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate (CID 102383475) is [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate is C=C1CCC2CCC[C@H](OC(C)=O)[C@@]2(CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate?
The InChIKey is WBHLXJJLLQTETG-WDUMIWSNSA-N. The full InChI is InChI=1S/C28H37NO2/c1-19(2)9-8-16-28-23(10-7-13-27(28)31-21(4)30)15-14-20(3)25(28)17-22-18-29-26-12-6-5-11-24(22)26/h5-6,9,11-12,18,23,25,27,29H,3,7-8,10,13-17H2,1-2,4H3/t23?,25-,27+,28-/m1/s1.
What are the key properties of [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate?
[(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate has a molecular weight of 419.61 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,8aR)-8-(1H-indol-3-ylmethyl)-7-methylidene-8a-(4-methylpent-3-enyl)-1,2,3,4,4a,5,6,8-octahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 102383475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).