1-benzyl-5,6-dimethoxyindole-3-carbaldehyde

C18H17NO3 — CID 54532101

IUPAC1-benzyl-5,6-dimethoxyindole-3-carbaldehyde
SMILESCOc1cc2c(C=O)cn(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C18H17NO3/c1-21-17-8-15-14(12-20)11-19(16(15)9-18(17)22-2)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyYXGMMCNGLSUVRT-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.52
Rot. Bonds5

About 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde

1-benzyl-5,6-dimethoxyindole-3-carbaldehyde (PubChem CID 54532101) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5,6-dimethoxyindole-3-carbaldehyde
PubChem CID54532101
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-benzyl-5,6-dimethoxyindole-3-carbaldehyde
SMILESCOc1cc2c(C=O)cn(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C18H17NO3/c1-21-17-8-15-14(12-20)11-19(16(15)9-18(17)22-2)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyYXGMMCNGLSUVRT-UHFFFAOYSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(1-benzyl-5,6-dimethoxyindol-3-yl)-5,6-dimethoxyindole
CID 25140580
6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde
CID 134948594
5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 155672688
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one
CID 53321991
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]indole
CID 53474780
6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2136839
2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid
CID 83947517
1-benzyl-3-iodoindole-6-carbaldehyde
CID 124908072

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde?
The IUPAC name of 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde (CID 54532101) is 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde?
The canonical SMILES for 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde is COc1cc2c(C=O)cn(Cc3ccccc3)c2cc1OC.
What is the InChIKey of 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde?
The InChIKey is YXGMMCNGLSUVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-17-8-15-14(12-20)11-19(16(15)9-18(17)22-2)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde?
1-benzyl-5,6-dimethoxyindole-3-carbaldehyde has a molecular weight of 295.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,6-dimethoxyindole-3-carbaldehyde is sourced from PubChem (CID 54532101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).