methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate

C26H23BrN2O6S2 — CID 15309053

IUPACmethyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate
SMILESC=C(CN(Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H23BrN2O6S2/c1-19(26(30)35-2)17-28(36(31,32)20-11-5-3-6-12-20)18-24-25(27)22-15-9-10-16-23(22)29(24)37(33,34)21-13-7-4-8-14-21/h3-16H,1,17-18H2,2H3
InChIKeyAUASSPCCTXVXIE-UHFFFAOYSA-N
MW603.52 g/mol
LogP4.56
Rot. Bonds9

About methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate

methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate (PubChem CID 15309053) has the molecular formula C26H23BrN2O6S2 and a molecular weight of 603.52 g/mol. Its IUPAC name is methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate
PubChem CID15309053
Molecular FormulaC26H23BrN2O6S2
Molecular Weight603.52 g/mol
Exact Mass602.02
IUPAC Namemethyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate
SMILESC=C(CN(Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H23BrN2O6S2/c1-19(26(30)35-2)17-28(36(31,32)20-11-5-3-6-12-20)18-24-25(27)22-15-9-10-16-23(22)29(24)37(33,34)21-13-7-4-8-14-21/h3-16H,1,17-18H2,2H3
InChIKeyAUASSPCCTXVXIE-UHFFFAOYSA-N
XLogP4.56
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate 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

1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
CID 102397744
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
CID 10253077
methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate
CID 69221033
methyl 1-(benzenesulfonyl)-5-bromo-2-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 58266618
3-bromo-N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-methylindole-2-carboxamide
CID 55789645
methyl 4-carbazol-9-yl-2-methylidenebutanoate
CID 155804383
methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate
CID 1487724
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid
CID 51029568

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate (CID 15309053) is methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate is C=C(CN(Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate?
The InChIKey is AUASSPCCTXVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O6S2/c1-19(26(30)35-2)17-28(36(31,32)20-11-5-3-6-12-20)18-24-25(27)22-15-9-10-16-23(22)29(24)37(33,34)21-13-7-4-8-14-21/h3-16H,1,17-18H2,2H3.
What are the key properties of methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate?
methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate has a molecular weight of 603.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzenesulfonyl-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 15309053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).