ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate

C40H37ClN2O4 — CID 174800563

IUPACethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
SMILESCCOC(=O)C(NC(c1ccccc1)c1ccccc1)C1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C40H37ClN2O4/c1-3-46-38(44)37(42-36(30-18-9-5-10-19-30)31-20-11-6-12-21-31)40(47-27-32-22-14-13-15-28(32)2)34-25-33(41)23-24-35(34)43(39(40)45)26-29-16-7-4-8-17-29/h4-25,36-37,42H,3,26-27H2,1-2H3
InChIKeyRKRBUIXICDQQSG-UHFFFAOYSA-N
MW645.20 g/mol
LogP7.92
Rot. Bonds12

About ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate

ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate (PubChem CID 174800563) has the molecular formula C40H37ClN2O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
PubChem CID174800563
Molecular FormulaC40H37ClN2O4
Molecular Weight645.20 g/mol
Exact Mass644.24
IUPAC Nameethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
SMILESCCOC(=O)C(NC(c1ccccc1)c1ccccc1)C1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C40H37ClN2O4/c1-3-46-38(44)37(42-36(30-18-9-5-10-19-30)31-20-11-6-12-21-31)40(47-27-32-22-14-13-15-28(32)2)34-25-33(41)23-24-35(34)43(39(40)45)26-29-16-7-4-8-17-29/h4-25,36-37,42H,3,26-27H2,1-2H3
InChIKeyRKRBUIXICDQQSG-UHFFFAOYSA-N
XLogP7.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.20
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate with MolForge

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Related Compounds

ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174933907
ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-3-[(4-methoxyphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174800561
ethyl (2R)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-3-[(4-methoxyphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 141451440
(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
CID 174933916
ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxoindole-3-carboxylate
CID 70533846
ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate
CID 56647120
5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 3850844
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?
The IUPAC name of ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate (CID 174800563) is ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?
The canonical SMILES for ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate is CCOC(=O)C(NC(c1ccccc1)c1ccccc1)C1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?
The InChIKey is RKRBUIXICDQQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN2O4/c1-3-46-38(44)37(42-36(30-18-9-5-10-19-30)31-20-11-6-12-21-31)40(47-27-32-22-14-13-15-28(32)2)34-25-33(41)23-24-35(34)43(39(40)45)26-29-16-7-4-8-17-29/h4-25,36-37,42H,3,26-27H2,1-2H3.
What are the key properties of ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?
ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate has a molecular weight of 645.20 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 174800563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).