diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate

C22H22ClNO4 — CID 102161933

IUPACdiethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H22ClNO4/c1-3-27-21(25)20(22(26)28-4-2)19(14-8-6-5-7-9-14)17-13-24-18-12-15(23)10-11-16(17)18/h5-13,19-20,24H,3-4H2,1-2H3
InChIKeyHVNWEBDPNMZYEI-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.70
Rot. Bonds7

About diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate

diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate (PubChem CID 102161933) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
PubChem CID102161933
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Namediethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C22H22ClNO4/c1-3-27-21(25)20(22(26)28-4-2)19(14-8-6-5-7-9-14)17-13-24-18-12-15(23)10-11-16(17)18/h5-13,19-20,24H,3-4H2,1-2H3
InChIKeyHVNWEBDPNMZYEI-UHFFFAOYSA-N
XLogP4.70
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]phenol
CID 172685191
ethyl 2-[(6-chloro-1H-indole-3-carbonyl)amino]propanoate
CID 75976916
ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
CID 134971955
N-(6-chloro-1H-indol-3-yl)-N-(2-ethylsulfanylphenyl)butanamide
CID 175416260
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
(1R)-1-(6-chloro-1H-indol-3-yl)ethanamine
CID 82759126
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate (CID 102161933) is diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate?
The InChIKey is HVNWEBDPNMZYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-27-21(25)20(22(26)28-4-2)19(14-8-6-5-7-9-14)17-13-24-18-12-15(23)10-11-16(17)18/h5-13,19-20,24H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate?
diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate has a molecular weight of 399.87 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate is sourced from PubChem (CID 102161933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).