methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate

C35H28N2O7S — CID 102383996

IUPACmethyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2c(C=O)n(Cc3ccc(OC)cc3)c3ccccc23)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H28N2O7S/c1-43-24-18-16-23(17-19-24)21-36-28-14-8-6-12-26(28)34(31(36)22-38)35(40)33-27-13-7-9-15-29(27)37(30(33)20-32(39)44-2)45(41,42)25-10-4-3-5-11-25/h3-19,22H,20-21H2,1-2H3
InChIKeyGJSJRQGJTQRHIP-UHFFFAOYSA-N
MW620.68 g/mol
LogP5.65
Rot. Bonds10

About methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate

methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate (PubChem CID 102383996) has the molecular formula C35H28N2O7S and a molecular weight of 620.68 g/mol. Its IUPAC name is methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate
PubChem CID102383996
Molecular FormulaC35H28N2O7S
Molecular Weight620.68 g/mol
Exact Mass620.16
IUPAC Namemethyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate
SMILESCOC(=O)Cc1c(C(=O)c2c(C=O)n(Cc3ccc(OC)cc3)c3ccccc23)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H28N2O7S/c1-43-24-18-16-23(17-19-24)21-36-28-14-8-6-12-26(28)34(31(36)22-38)35(40)33-27-13-7-9-15-29(27)37(30(33)20-32(39)44-2)45(41,42)25-10-4-3-5-11-25/h3-19,22H,20-21H2,1-2H3
InChIKeyGJSJRQGJTQRHIP-UHFFFAOYSA-N
XLogP5.65
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
1-(benzenesulfonyl)-3-[(Z)-1-(4-methoxyphenyl)-2-phenylethenyl]-2-methylindole
CID 139067948
methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
CID 102397744
3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 50742419
1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid
CID 87677904
methyl 2-[1-benzyl-2-(1-benzylindole-2-carbonyl)indol-3-yl]acetate
CID 102384000
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
1-[2-(1-benzyl-2-methylindol-3-yl)sulfonylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 16918126
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate?
The IUPAC name of methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate (CID 102383996) is methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate is COC(=O)Cc1c(C(=O)c2c(C=O)n(Cc3ccc(OC)cc3)c3ccccc23)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate?
The InChIKey is GJSJRQGJTQRHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O7S/c1-43-24-18-16-23(17-19-24)21-36-28-14-8-6-12-26(28)34(31(36)22-38)35(40)33-27-13-7-9-15-29(27)37(30(33)20-32(39)44-2)45(41,42)25-10-4-3-5-11-25/h3-19,22H,20-21H2,1-2H3.
What are the key properties of methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate?
methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate has a molecular weight of 620.68 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(benzenesulfonyl)-3-[2-formyl-1-[(4-methoxyphenyl)methyl]indole-3-carbonyl]indol-2-yl]acetate is sourced from PubChem (CID 102383996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).