methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate

C32H35N3O8S — CID 71505017

IUPACmethyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12)c1cc[nH]c1
InChIInChI=1S/C32H35N3O8S/c1-31(2,3)42-29(37)35(30(38)43-32(4,5)6)26-15-11-14-25-27(26)22(18-24(28(36)41-7)21-16-17-33-19-21)20-34(25)44(39,40)23-12-9-8-10-13-23/h8-20,33H,1-7H3/b24-18+
InChIKeyZZSCJRQHNOSLJF-HKOYGPOVSA-N
MW621.71 g/mol
LogP6.60
Rot. Bonds6

About methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate

methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate (PubChem CID 71505017) has the molecular formula C32H35N3O8S and a molecular weight of 621.71 g/mol. Its IUPAC name is methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate
PubChem CID71505017
Molecular FormulaC32H35N3O8S
Molecular Weight621.71 g/mol
Exact Mass621.21
IUPAC Namemethyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12)c1cc[nH]c1
InChIInChI=1S/C32H35N3O8S/c1-31(2,3)42-29(37)35(30(38)43-32(4,5)6)26-15-11-14-25-27(26)22(18-24(28(36)41-7)21-16-17-33-19-21)20-34(25)44(39,40)23-12-9-8-10-13-23/h8-20,33H,1-7H3/b24-18+
InChIKeyZZSCJRQHNOSLJF-HKOYGPOVSA-N
XLogP6.60
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate (CID 71505017) is methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate is COC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12)c1cc[nH]c1.
What is the InChIKey of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate?
The InChIKey is ZZSCJRQHNOSLJF-HKOYGPOVSA-N. The full InChI is InChI=1S/C32H35N3O8S/c1-31(2,3)42-29(37)35(30(38)43-32(4,5)6)26-15-11-14-25-27(26)22(18-24(28(36)41-7)21-16-17-33-19-21)20-34(25)44(39,40)23-12-9-8-10-13-23/h8-20,33H,1-7H3/b24-18+.
What are the key properties of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate?
methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate has a molecular weight of 621.71 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 71505017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).