2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride

C17H12ClNO3 — CID 144992404

IUPAC2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride
SMILESO=C(Cl)C(=O)c1c[nH]c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C17H12ClNO3/c18-17(21)16(20)12-9-19-13-7-4-8-14(15(12)13)22-10-11-5-2-1-3-6-11/h1-9,19H,10H2
InChIKeyCDOFGELSEOAWDK-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.69
Rot. Bonds5

About 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride

2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride (PubChem CID 144992404) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride.

Molecular Properties

Compound Name2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride
PubChem CID144992404
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride
SMILESO=C(Cl)C(=O)c1c[nH]c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C17H12ClNO3/c18-17(21)16(20)12-9-19-13-7-4-8-14(15(12)13)22-10-11-5-2-1-3-6-11/h1-9,19H,10H2
InChIKeyCDOFGELSEOAWDK-UHFFFAOYSA-N
XLogP3.69
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylmethoxy-1H-indol-3-yl)ethanone
CID 158905078
2-(6-methyl-4-phenylmethoxy-1H-indol-3-yl)-2-oxoacetyl chloride
CID 168946883
4-phenylmethoxy-1H-indole-3-carbonitrile
CID 12798006
[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 156821019
2-phenylmethoxybenzoyl chloride
CID 10999355
2-(4-phenylmethoxy-1H-indol-3-yl)ethyl N-(2,2,2-trifluoroethyl)carbamate
CID 166732587
2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone
CID 83162554
N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 174161231
1-(3-hydroxy-4-phenylmethoxy-1H-indol-2-yl)ethanone
CID 67641963
3-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
CID 117171560
methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
CID 53419524
N-[2-(4-phenylmethoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24801934

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride?
The IUPAC name of 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride (CID 144992404) is 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride.
What is the SMILES notation for 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride?
The canonical SMILES for 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride is O=C(Cl)C(=O)c1c[nH]c2cccc(OCc3ccccc3)c12.
What is the InChIKey of 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride?
The InChIKey is CDOFGELSEOAWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-17(21)16(20)12-9-19-13-7-4-8-14(15(12)13)22-10-11-5-2-1-3-6-11/h1-9,19H,10H2.
What are the key properties of 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride?
2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride has a molecular weight of 313.74 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride is sourced from PubChem (CID 144992404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).