3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide

C35H32N4O4S — CID 10167692

IUPAC3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
SMILESNC(=O)c1cccc(N2C(=O)[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)S[C@H]2c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H32N4O4S/c36-33(41)25-9-6-10-27(19-25)39-34(42)31(20-32(40)37-18-17-26-21-38-30-12-5-4-11-29(26)30)44-35(39)24-13-15-28(16-14-24)43-22-23-7-2-1-3-8-23/h1-16,19,21,31,35,38H,17-18,20,22H2,(H2,36,41)(H,37,40)/t31-,35+/m1/s1
InChIKeyFGRMNOAPKJWQBR-NQVJXQQZSA-N
MW604.73 g/mol
LogP5.74
Rot. Bonds11

About 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide

3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide (PubChem CID 10167692) has the molecular formula C35H32N4O4S and a molecular weight of 604.73 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
PubChem CID10167692
Molecular FormulaC35H32N4O4S
Molecular Weight604.73 g/mol
Exact Mass604.21
IUPAC Name3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
SMILESNC(=O)c1cccc(N2C(=O)[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)S[C@H]2c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H32N4O4S/c36-33(41)25-9-6-10-27(19-25)39-34(42)31(20-32(40)37-18-17-26-21-38-30-12-5-4-11-29(26)30)44-35(39)24-13-15-28(16-14-24)43-22-23-7-2-1-3-8-23/h1-16,19,21,31,35,38H,17-18,20,22H2,(H2,36,41)(H,37,40)/t31-,35+/m1/s1
InChIKeyFGRMNOAPKJWQBR-NQVJXQQZSA-N
XLogP5.74
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide with MolForge

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Related Compounds

2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 124906480
3-[(2S,5R)-2-(4-chloro-3-nitrophenyl)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10188890
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
2-[2-(1H-indol-3-yl)ethylamino]-N-(2-phenylethyl)acetamide
CID 108999978
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018351
2-(4-ethylphenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26710642
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
N-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000852
3-(cyanomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 82179549
N-benzyl-2-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91638714
3-(2-amino-2-oxoethoxy)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 35559463
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide (CID 10167692) is 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide is NC(=O)c1cccc(N2C(=O)[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)S[C@H]2c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is FGRMNOAPKJWQBR-NQVJXQQZSA-N. The full InChI is InChI=1S/C35H32N4O4S/c36-33(41)25-9-6-10-27(19-25)39-34(42)31(20-32(40)37-18-17-26-21-38-30-12-5-4-11-29(26)30)44-35(39)24-13-15-28(16-14-24)43-22-23-7-2-1-3-8-23/h1-16,19,21,31,35,38H,17-18,20,22H2,(H2,36,41)(H,37,40)/t31-,35+/m1/s1.
What are the key properties of 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide?
3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 604.73 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 10167692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).