benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone

C30H21Cl3N2O2 — CID 167538525

IUPACbenzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone
SMILESClc1ccc2[nH]ccc2c1.O=C(Cl)c1ccccc1.O=C(c1ccccc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C15H10ClNO.C8H6ClN.C7H5ClO/c16-11-6-7-14-12(8-11)13(9-17-14)15(18)10-4-2-1-3-5-10;9-7-1-2-8-6(5-7)3-4-10-8;8-7(9)6-4-2-1-3-5-6/h1-9,17H;1-5,10H;1-5H
InChIKeyAWEVCPLJWWRXTQ-UHFFFAOYSA-N
MW547.87 g/mol
LogP8.94
Rot. Bonds3

About benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone

benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone (PubChem CID 167538525) has the molecular formula C30H21Cl3N2O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone.

Molecular Properties

Compound Namebenzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone
PubChem CID167538525
Molecular FormulaC30H21Cl3N2O2
Molecular Weight547.87 g/mol
Exact Mass546.07
IUPAC Namebenzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone
SMILESClc1ccc2[nH]ccc2c1.O=C(Cl)c1ccccc1.O=C(c1ccccc1)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C15H10ClNO.C8H6ClN.C7H5ClO/c16-11-6-7-14-12(8-11)13(9-17-14)15(18)10-4-2-1-3-5-10;9-7-1-2-8-6(5-7)3-4-10-8;8-7(9)6-4-2-1-3-5-6/h1-9,17H;1-5,10H;1-5H
InChIKeyAWEVCPLJWWRXTQ-UHFFFAOYSA-N
XLogP8.94
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone?
The IUPAC name of benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone (CID 167538525) is benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone.
What is the SMILES notation for benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone?
The canonical SMILES for benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone is Clc1ccc2[nH]ccc2c1.O=C(Cl)c1ccccc1.O=C(c1ccccc1)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone?
The InChIKey is AWEVCPLJWWRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO.C8H6ClN.C7H5ClO/c16-11-6-7-14-12(8-11)13(9-17-14)15(18)10-4-2-1-3-5-10;9-7-1-2-8-6(5-7)3-4-10-8;8-7(9)6-4-2-1-3-5-6/h1-9,17H;1-5,10H;1-5H.
What are the key properties of benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone?
benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone has a molecular weight of 547.87 g/mol, XLogP of 8.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-phenylmethanone is sourced from PubChem (CID 167538525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).