2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid

C18H18N4O6S2 — CID 67109307

IUPAC2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
SMILESCCN(NC(=O)C(=O)O)C(=O)c1cc2cccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1
InChIInChI=1S/C18H18N4O6S2/c1-3-22(20-16(23)18(25)26)17(24)12-10-11-6-4-7-13(15(11)19-12)21(2)30(27,28)14-8-5-9-29-14/h4-10,19H,3H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyKZBDGHSDIUHSRU-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.63
Rot. Bonds5

About 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid

2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid (PubChem CID 67109307) has the molecular formula C18H18N4O6S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
PubChem CID67109307
Molecular FormulaC18H18N4O6S2
Molecular Weight450.50 g/mol
Exact Mass450.07
IUPAC Name2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
SMILESCCN(NC(=O)C(=O)O)C(=O)c1cc2cccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1
InChIInChI=1S/C18H18N4O6S2/c1-3-22(20-16(23)18(25)26)17(24)12-10-11-6-4-7-13(15(11)19-12)21(2)30(27,28)14-8-5-9-29-14/h4-10,19H,3H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyKZBDGHSDIUHSRU-UHFFFAOYSA-N
XLogP1.63
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 67486810
7-[propan-2-yl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 57475958
4-chloro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 57476021
ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 57476282
N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 57476293
methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 57476138
N-[2-(5-cyano-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59135830
N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 59135744
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
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-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59136075

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid (CID 67109307) is 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid is CCN(NC(=O)C(=O)O)C(=O)c1cc2cccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1.
What is the InChIKey of 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
The InChIKey is KZBDGHSDIUHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S2/c1-3-22(20-16(23)18(25)26)17(24)12-10-11-6-4-7-13(15(11)19-12)21(2)30(27,28)14-8-5-9-29-14/h4-10,19H,3H2,1-2H3,(H,20,23)(H,25,26).
What are the key properties of 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid has a molecular weight of 450.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid is sourced from PubChem (CID 67109307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).