(3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C20H21NO2 — CID 68967121

IUPAC(3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@]12C/C(=C\c3c[nH]c4ccccc34)C(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C20H21NO2/c1-20-11-13(18(22)10-15(20)5-4-8-19(20)23)9-14-12-21-17-7-3-2-6-16(14)17/h2-3,6-7,9-10,12,19,21,23H,4-5,8,11H2,1H3/b13-9+/t19-,20-/m0/s1
InChIKeyMPJBMQCZOSLSAW-PBBIBXJJSA-N
MW307.39 g/mol
LogP4.00
Rot. Bonds1

About (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68967121) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68967121
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC[C@]12C/C(=C\c3c[nH]c4ccccc34)C(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C20H21NO2/c1-20-11-13(18(22)10-15(20)5-4-8-19(20)23)9-14-12-21-17-7-3-2-6-16(14)17/h2-3,6-7,9-10,12,19,21,23H,4-5,8,11H2,1H3/b13-9+/t19-,20-/m0/s1
InChIKeyMPJBMQCZOSLSAW-PBBIBXJJSA-N
XLogP4.00
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2,5-bis(1H-indol-3-ylmethylidene)cyclopentan-1-one
CID 716705
5-cyclobutylidene-4-(1H-indol-3-ylmethylidene)pyrazolidin-3-one
CID 91302745
4-(1H-indol-3-ylmethylidene)-2-methyl-5-propan-2-ylidenepyrazolidin-3-one
CID 90777256
4-(1H-indol-3-ylmethylidene)-5-propan-2-ylidenepyrazolidin-3-one
CID 91600485
(E)-3-cyclopentyl-3-(1H-indol-3-yl)prop-2-enoic acid
CID 82299218
(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 2003217
3a-[2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 3553271
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 11529297
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4089115
3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-1H-indole
CID 10067052
N-(1H-indol-3-ylmethylideneamino)cyclobutanecarboxamide
CID 154480630

Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68967121) is (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C[C@]12C/C(=C\c3c[nH]c4ccccc34)C(=O)C=C1CCC[C@@H]2O.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is MPJBMQCZOSLSAW-PBBIBXJJSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20-11-13(18(22)10-15(20)5-4-8-19(20)23)9-14-12-21-17-7-3-2-6-16(14)17/h2-3,6-7,9-10,12,19,21,23H,4-5,8,11H2,1H3/b13-9+/t19-,20-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 307.39 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-4a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68967121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).