3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

C33H47NO3 — CID 78155827

IUPAC3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one
SMILESC=CC(C)(C)N1C(=O)C(CC2CCC3C(C)(CCC4OC(C(C)(C)O)CCC43C)C2=C)c2ccccc21
InChIInChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3
InChIKeyQWTTYYHQARGNPV-UHFFFAOYSA-N
MW505.74 g/mol
LogP7.18
Rot. Bonds5

About 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one (PubChem CID 78155827) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one.

Molecular Properties

Compound Name3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one
PubChem CID78155827
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Name3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one
SMILESC=CC(C)(C)N1C(=O)C(CC2CCC3C(C)(CCC4OC(C(C)(C)O)CCC43C)C2=C)c2ccccc21
InChIInChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3
InChIKeyQWTTYYHQARGNPV-UHFFFAOYSA-N
XLogP7.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one?
The IUPAC name of 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one (CID 78155827) is 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one.
What is the SMILES notation for 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one?
The canonical SMILES for 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one is C=CC(C)(C)N1C(=O)C(CC2CCC3C(C)(CCC4OC(C(C)(C)O)CCC43C)C2=C)c2ccccc21.
What is the InChIKey of 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one?
The InChIKey is QWTTYYHQARGNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3.
What are the key properties of 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one?
3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one has a molecular weight of 505.74 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-8-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one is sourced from PubChem (CID 78155827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).