[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate

C18H16ClNO2 — CID 52951229

IUPAC[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate
SMILESCC(=O)OCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C18H16ClNO2/c1-13(21)22-12-15-11-20(18-5-3-2-4-17(15)18)10-14-6-8-16(19)9-7-14/h2-9,11H,10,12H2,1H3
InChIKeyQCITXBXGNAYITR-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.41
Rot. Bonds4

About [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate

[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate (PubChem CID 52951229) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate
PubChem CID52951229
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate
SMILESCC(=O)OCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C18H16ClNO2/c1-13(21)22-12-15-11-20(18-5-3-2-4-17(15)18)10-14-6-8-16(19)9-7-14/h2-9,11H,10,12H2,1H3
InChIKeyQCITXBXGNAYITR-UHFFFAOYSA-N
XLogP4.41
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-(4-isobutyl-4,5-dihydro-1,3-oxazol-2-yl)-1H-indole
CID 3545527
[1-(2-Chloro-benzyl)-1H-indol-3-yl]-methanol
CID 893119
[1-[(3,4-Dichlorophenyl)methyl]indol-3-yl]methanol
CID 894288
[1-(2,4-dichlorobenzyl)-1H-indol-3-yl]methanol
CID 11088078
(Z)-4-(1-benzyl-5-chloro-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 11566581
1H-Indole-3-methanol, 1-[(4-chlorophenyl)methyl]-
CID 11821732
{1-[(3-Chlorophenyl)methyl]-1H-indol-3-yl}methanol
CID 13288729
3-((4-(4-chlorophenyl)-4-methoxypiperidin-1-yl)methyl)-1H-indole
CID 44438228
4-(4-Chlorophenyl)-1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-ol
CID 44438236
[1-[(4-Chlorophenyl)methyl]-5-fluoroindol-3-yl]methanol
CID 52951097
Ethyl 2-(2-chlorophenyl)indolizine-1-carboxylate
CID 1491222
3-(4,5-dihydro-1,3-oxazol-2-yl)-1-ethyl-1H-indole
CID 3427821

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate (CID 52951229) is [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate is CC(=O)OCc1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate?
The InChIKey is QCITXBXGNAYITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-13(21)22-12-15-11-20(18-5-3-2-4-17(15)18)10-14-6-8-16(19)9-7-14/h2-9,11H,10,12H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate?
[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate has a molecular weight of 313.78 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl acetate is sourced from PubChem (CID 52951229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).