6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde

C17H17NO2 — CID 87883211

IUPAC6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(c2c[nH]c3ccccc23)C=CC(C)=CC1C=O
InChIInChI=1S/C17H17NO2/c1-12-7-8-17(20-2,13(9-12)11-19)15-10-18-16-6-4-3-5-14(15)16/h3-11,13,18H,1-2H3
InChIKeyMEPSEAGAFLXRLQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.34
Rot. Bonds3

About 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde

6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87883211) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87883211
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(c2c[nH]c3ccccc23)C=CC(C)=CC1C=O
InChIInChI=1S/C17H17NO2/c1-12-7-8-17(20-2,13(9-12)11-19)15-10-18-16-6-4-3-5-14(15)16/h3-11,13,18H,1-2H3
InChIKeyMEPSEAGAFLXRLQ-UHFFFAOYSA-N
XLogP3.34
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-6-(1H-indol-3-yl)-4,6-dimethoxy-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 87883215
4,6-bis(1H-indol-3-yl)-6-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859408
ethyl formate;3-methyl-1H-indole
CID 174567776
1-(1H-indol-3-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842313
3-[methoxy-(2-methylphenyl)methyl]-1H-indole
CID 70574632
methyl acetate;3-methyl-1H-indole
CID 90804638
1-benzyl-3,3-bis(1H-indol-3-yl)-4-methoxypyrrolidine-2,5-dione
CID 10742140
dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate
CID 102268949
ethane;[1-(1H-indol-3-yl)cyclopropyl]methanamine
CID 159069082
3-methylperoxy-1H-indole
CID 21122990
(3R)-3-hydroxy-3-(1H-indol-3-yl)-5-methoxy-1H-indol-2-one
CID 92733868
methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090

Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 87883211) is 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde is COC1(c2c[nH]c3ccccc23)C=CC(C)=CC1C=O.
What is the InChIKey of 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is MEPSEAGAFLXRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-7-8-17(20-2,13(9-12)11-19)15-10-18-16-6-4-3-5-14(15)16/h3-11,13,18H,1-2H3.
What are the key properties of 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 267.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-3-yl)-6-methoxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87883211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).