ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate

C25H28N4O4S3 — CID 59135889

IUPACethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1cnc(-c2cc3cccc(N(CC4CC4)S(=O)(=O)c4cccs4)c3[nH]2)s1
InChIInChI=1S/C25H28N4O4S3/c1-3-33-22(30)16-28(2)15-19-13-26-25(35-19)20-12-18-6-4-7-21(24(18)27-20)29(14-17-9-10-17)36(31,32)23-8-5-11-34-23/h4-8,11-13,17,27H,3,9-10,14-16H2,1-2H3
InChIKeyVLNSMPWDOAFBGY-UHFFFAOYSA-N
MW544.72 g/mol
LogP4.95
Rot. Bonds11

About ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate

ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate (PubChem CID 59135889) has the molecular formula C25H28N4O4S3 and a molecular weight of 544.72 g/mol. Its IUPAC name is ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate
PubChem CID59135889
Molecular FormulaC25H28N4O4S3
Molecular Weight544.72 g/mol
Exact Mass544.13
IUPAC Nameethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1cnc(-c2cc3cccc(N(CC4CC4)S(=O)(=O)c4cccs4)c3[nH]2)s1
InChIInChI=1S/C25H28N4O4S3/c1-3-33-22(30)16-28(2)15-19-13-26-25(35-19)20-12-18-6-4-7-21(24(18)27-20)29(14-17-9-10-17)36(31,32)23-8-5-11-34-23/h4-8,11-13,17,27H,3,9-10,14-16H2,1-2H3
InChIKeyVLNSMPWDOAFBGY-UHFFFAOYSA-N
XLogP4.95
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate with MolForge

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Related Compounds

N-(cyclopropylmethyl)-N-[2-[5-[(2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135981
N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
CID 59135888
N-(2-ethoxyethyl)-N-[2-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135880
ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
CID 59136135
N-(cyclopropylmethyl)-N-[2-[5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135704
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 57476070
N-methyl-N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 87461079
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
N-ethyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135728
methane;N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 162024047
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
CID 158461660
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate (CID 59135889) is ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate is CCOC(=O)CN(C)Cc1cnc(-c2cc3cccc(N(CC4CC4)S(=O)(=O)c4cccs4)c3[nH]2)s1.
What is the InChIKey of ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate?
The InChIKey is VLNSMPWDOAFBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S3/c1-3-33-22(30)16-28(2)15-19-13-26-25(35-19)20-12-18-6-4-7-21(24(18)27-20)29(14-17-9-10-17)36(31,32)23-8-5-11-34-23/h4-8,11-13,17,27H,3,9-10,14-16H2,1-2H3.
What are the key properties of ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate?
ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate has a molecular weight of 544.72 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[7-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl-methylamino]acetate is sourced from PubChem (CID 59135889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).