methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C24H26N2O4S2 — CID 22108432

IUPACmethyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C24H26N2O4S2/c1-29-23(28)21(13-17-14-25-20-6-3-2-5-19(17)20)26-22(27)15-30-18-9-7-16(8-10-18)24-31-11-4-12-32-24/h2-3,5-10,14,21,24-25H,4,11-13,15H2,1H3,(H,26,27)
InChIKeySJBCKAYCCJFAAH-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.32
Rot. Bonds8

About methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 22108432) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID22108432
Molecular FormulaC24H26N2O4S2
Molecular Weight470.62 g/mol
Exact Mass470.13
IUPAC Namemethyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C24H26N2O4S2/c1-29-23(28)21(13-17-14-25-20-6-3-2-5-19(17)20)26-22(27)15-30-18-9-7-16(8-10-18)24-31-11-4-12-32-24/h2-3,5-10,14,21,24-25H,4,11-13,15H2,1H3,(H,26,27)
InChIKeySJBCKAYCCJFAAH-UHFFFAOYSA-N
XLogP4.32
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441
methyl (2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 9229575
methyl (2S)-2-[(2-dibenzofuran-2-yloxyacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 51660269
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 22108432) is methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C2SCCCS2)cc1.
What is the InChIKey of methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is SJBCKAYCCJFAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-29-23(28)21(13-17-14-25-20-6-3-2-5-19(17)20)26-22(27)15-30-18-9-7-16(8-10-18)24-31-11-4-12-32-24/h2-3,5-10,14,21,24-25H,4,11-13,15H2,1H3,(H,26,27).
What are the key properties of methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 470.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 22108432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).