2-(1-benzylindol-3-yl)-2-chloroacetaldehyde

C17H14ClNO — CID 19860541

IUPAC2-(1-benzylindol-3-yl)-2-chloroacetaldehyde
SMILESO=CC(Cl)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H14ClNO/c18-16(12-20)15-11-19(10-13-6-2-1-3-7-13)17-9-5-4-8-14(15)17/h1-9,11-12,16H,10H2
InChIKeyBHTTTXVMXRTEDC-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.17
Rot. Bonds4

About 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde

2-(1-benzylindol-3-yl)-2-chloroacetaldehyde (PubChem CID 19860541) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde.

Molecular Properties

Compound Name2-(1-benzylindol-3-yl)-2-chloroacetaldehyde
PubChem CID19860541
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name2-(1-benzylindol-3-yl)-2-chloroacetaldehyde
SMILESO=CC(Cl)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H14ClNO/c18-16(12-20)15-11-19(10-13-6-2-1-3-7-13)17-9-5-4-8-14(15)17/h1-9,11-12,16H,10H2
InChIKeyBHTTTXVMXRTEDC-UHFFFAOYSA-N
XLogP4.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1-benzylindol-3-yl)butanedioic acid
CID 802057
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
1-benzyl-3-[1-(1-benzylindol-3-yl)butyl]indole
CID 22019299
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
1-benzyl-3-methylindole;ethane
CID 145343697
1-(1-benzylindol-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carbaldehyde
CID 87851298
2-[(1-benzylindol-3-yl)methylideneamino]anthracene-9,10-dione
CID 23476963
1-benzyl-3-[1-(1-benzylindol-3-yl)-3-cyclohexylpropyl]indole
CID 102450408
1-benzyl-3-phenylselanylindole
CID 101452590
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde?
The IUPAC name of 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde (CID 19860541) is 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde.
What is the SMILES notation for 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde?
The canonical SMILES for 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde is O=CC(Cl)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde?
The InChIKey is BHTTTXVMXRTEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c18-16(12-20)15-11-19(10-13-6-2-1-3-7-13)17-9-5-4-8-14(15)17/h1-9,11-12,16H,10H2.
What are the key properties of 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde?
2-(1-benzylindol-3-yl)-2-chloroacetaldehyde has a molecular weight of 283.76 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindol-3-yl)-2-chloroacetaldehyde is sourced from PubChem (CID 19860541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).