1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde

C18H17NO2 — CID 91174729

IUPAC1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde
SMILESCOc1ccc(Cn2cc(C)c3ccc(C=O)cc32)cc1
InChIInChI=1S/C18H17NO2/c1-13-10-19(11-14-3-6-16(21-2)7-4-14)18-9-15(12-20)5-8-17(13)18/h3-10,12H,11H2,1-2H3
InChIKeyYSYFFGLIGGWADM-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.82
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde

1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde (PubChem CID 91174729) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde
PubChem CID91174729
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde
SMILESCOc1ccc(Cn2cc(C)c3ccc(C=O)cc32)cc1
InChIInChI=1S/C18H17NO2/c1-13-10-19(11-14-3-6-16(21-2)7-4-14)18-9-15(12-20)5-8-17(13)18/h3-10,12H,11H2,1-2H3
InChIKeyYSYFFGLIGGWADM-UHFFFAOYSA-N
XLogP3.82
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
1-benzyl-3-iodoindole-6-carbaldehyde
CID 124908072
1-benzyl-6-ethoxy-3-methylindole
CID 15128551
4-[(4-methoxyphenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 28880560
2-(6-methoxy-3-methylindol-1-yl)ethanamine
CID 82491960
ethyl 2-[1-[(4-fluorophenyl)methyl]-6-methoxyindol-3-yl]acetate
CID 10831090
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
CID 101008201
2-(1-ethyl-3-methylindol-6-yl)acetaldehyde
CID 117204948
9-acetyl-7-methoxycarbazole-2-carbaldehyde
CID 176804887
1-[(4-ethylphenyl)methyl]indole-5-carbaldehyde
CID 102910740

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde (CID 91174729) is 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde is COc1ccc(Cn2cc(C)c3ccc(C=O)cc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde?
The InChIKey is YSYFFGLIGGWADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-10-19(11-14-3-6-16(21-2)7-4-14)18-9-15(12-20)5-8-17(13)18/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde?
1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde has a molecular weight of 279.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde is sourced from PubChem (CID 91174729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).