(3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one

C24H31NO3 — CID 162666402

IUPAC(3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C24H31NO3/c1-15-8-11-20-23(2,13-12-21(27)24(20,3)14-26)18(15)10-9-17-16-6-4-5-7-19(16)25-22(17)28/h4-7,9,18,20-21,26-27H,1,8,10-14H2,2-3H3,(H,25,28)/b17-9-/t18-,20+,21-,23+,24+/m1/s1
InChIKeyZJMZDVSMPBIJDC-SMCXIHLYSA-N
MW381.52 g/mol
LogP4.15
Rot. Bonds3

About (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one

(3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one (PubChem CID 162666402) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one
PubChem CID162666402
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C24H31NO3/c1-15-8-11-20-23(2,13-12-21(27)24(20,3)14-26)18(15)10-9-17-16-6-4-5-7-19(16)25-22(17)28/h4-7,9,18,20-21,26-27H,1,8,10-14H2,2-3H3,(H,25,28)/b17-9-/t18-,20+,21-,23+,24+/m1/s1
InChIKeyZJMZDVSMPBIJDC-SMCXIHLYSA-N
XLogP4.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one (CID 162666402) is (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)Nc2ccccc21.
What is the InChIKey of (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one?
The InChIKey is ZJMZDVSMPBIJDC-SMCXIHLYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-15-8-11-20-23(2,13-12-21(27)24(20,3)14-26)18(15)10-9-17-16-6-4-5-7-19(16)25-22(17)28/h4-7,9,18,20-21,26-27H,1,8,10-14H2,2-3H3,(H,25,28)/b17-9-/t18-,20+,21-,23+,24+/m1/s1.
What are the key properties of (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one?
(3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one has a molecular weight of 381.52 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-1H-indol-2-one is sourced from PubChem (CID 162666402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).