2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid

C37H34N2O4S — CID 174800568

IUPAC2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid
SMILESCCC(NC(c1ccccc1)c1ccccc1)(C(=O)O)C1(OCc2cccs2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H34N2O4S/c1-2-36(35(41)42,38-33(28-17-8-4-9-18-28)29-19-10-5-11-20-29)37(43-26-30-21-14-24-44-30)31-22-12-13-23-32(31)39(34(37)40)25-27-15-6-3-7-16-27/h3-24,33,38H,2,25-26H2,1H3,(H,41,42)
InChIKeyBHXSGLMQLZXXTE-UHFFFAOYSA-N
MW602.76 g/mol
LogP7.32
Rot. Bonds12

About 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid

2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid (PubChem CID 174800568) has the molecular formula C37H34N2O4S and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid
PubChem CID174800568
Molecular FormulaC37H34N2O4S
Molecular Weight602.76 g/mol
Exact Mass602.22
IUPAC Name2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid
SMILESCCC(NC(c1ccccc1)c1ccccc1)(C(=O)O)C1(OCc2cccs2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H34N2O4S/c1-2-36(35(41)42,38-33(28-17-8-4-9-18-28)29-19-10-5-11-20-29)37(43-26-30-21-14-24-44-30)31-22-12-13-23-32(31)39(34(37)40)25-27-15-6-3-7-16-27/h3-24,33,38H,2,25-26H2,1H3,(H,41,42)
InChIKeyBHXSGLMQLZXXTE-UHFFFAOYSA-N
XLogP7.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
CID 174933916
(2R)-2-(benzhydrylamino)-2-[1-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
CID 174800557
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
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174800563
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131251
ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174933907
2-ethyl-2-(thiophen-2-ylmethoxy)butanoic acid
CID 114995683
2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
CID 6710260
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-(thiophen-2-ylmethyl)indol-2-one
CID 41118553
2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
CID 57374959

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid?
The IUPAC name of 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid (CID 174800568) is 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid.
What is the SMILES notation for 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid?
The canonical SMILES for 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid is CCC(NC(c1ccccc1)c1ccccc1)(C(=O)O)C1(OCc2cccs2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid?
The InChIKey is BHXSGLMQLZXXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4S/c1-2-36(35(41)42,38-33(28-17-8-4-9-18-28)29-19-10-5-11-20-29)37(43-26-30-21-14-24-44-30)31-22-12-13-23-32(31)39(34(37)40)25-27-15-6-3-7-16-27/h3-24,33,38H,2,25-26H2,1H3,(H,41,42).
What are the key properties of 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid?
2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid has a molecular weight of 602.76 g/mol, XLogP of 7.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid is sourced from PubChem (CID 174800568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).