(1-benzylindol-3-yl)-deuteriomethanone

C16H13NO — CID 176774794

IUPAC(1-benzylindol-3-yl)-deuteriomethanone
SMILES[2H]C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2/i12D
InChIKeyOXCITQLDOUGVRZ-UQBWLURTSA-N
MW236.29 g/mol
LogP3.50
Rot. Bonds3

About (1-benzylindol-3-yl)-deuteriomethanone

(1-benzylindol-3-yl)-deuteriomethanone (PubChem CID 176774794) has the molecular formula C16H13NO and a molecular weight of 236.29 g/mol. Its IUPAC name is (1-benzylindol-3-yl)-deuteriomethanone.

Molecular Properties

Compound Name(1-benzylindol-3-yl)-deuteriomethanone
PubChem CID176774794
Molecular FormulaC16H13NO
Molecular Weight236.29 g/mol
Exact Mass236.11
IUPAC Name(1-benzylindol-3-yl)-deuteriomethanone
SMILES[2H]C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2/i12D
InChIKeyOXCITQLDOUGVRZ-UQBWLURTSA-N
XLogP3.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
2-(1-benzylindol-3-yl)-2-chloroacetaldehyde
CID 19860541
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
1-benzyl-3-methylindole;ethane
CID 145343697
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
1-(1-benzylindol-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carbaldehyde
CID 87851298

Frequently Asked Questions

What is the IUPAC name of (1-benzylindol-3-yl)-deuteriomethanone?
The IUPAC name of (1-benzylindol-3-yl)-deuteriomethanone (CID 176774794) is (1-benzylindol-3-yl)-deuteriomethanone.
What is the SMILES notation for (1-benzylindol-3-yl)-deuteriomethanone?
The canonical SMILES for (1-benzylindol-3-yl)-deuteriomethanone is [2H]C(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (1-benzylindol-3-yl)-deuteriomethanone?
The InChIKey is OXCITQLDOUGVRZ-UQBWLURTSA-N. The full InChI is InChI=1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2/i12D.
What are the key properties of (1-benzylindol-3-yl)-deuteriomethanone?
(1-benzylindol-3-yl)-deuteriomethanone has a molecular weight of 236.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylindol-3-yl)-deuteriomethanone is sourced from PubChem (CID 176774794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).