4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C34H36N4O6S — CID 14882540

IUPAC4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(/C=C/C(=O)N(C)C)c2ccc(/C=C/C(=O)N(C)C)cc21
InChIInChI=1S/C34H36N4O6S/c1-23-9-7-8-10-31(23)45(42,43)35-34(41)25-13-14-27(30(20-25)44-6)22-38-21-26(15-18-33(40)37(4)5)28-16-11-24(19-29(28)38)12-17-32(39)36(2)3/h7-21H,22H2,1-6H3,(H,35,41)/b17-12+,18-15+
InChIKeyVJZSXPPRJWHENV-NLKSIUOISA-N
MW628.75 g/mol
LogP4.33
Rot. Bonds10

About 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14882540) has the molecular formula C34H36N4O6S and a molecular weight of 628.75 g/mol. Its IUPAC name is 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14882540
Molecular FormulaC34H36N4O6S
Molecular Weight628.75 g/mol
Exact Mass628.24
IUPAC Name4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(/C=C/C(=O)N(C)C)c2ccc(/C=C/C(=O)N(C)C)cc21
InChIInChI=1S/C34H36N4O6S/c1-23-9-7-8-10-31(23)45(42,43)35-34(41)25-13-14-27(30(20-25)44-6)22-38-21-26(15-18-33(40)37(4)5)28-16-11-24(19-29(28)38)12-17-32(39)36(2)3/h7-21H,22H2,1-6H3,(H,35,41)/b17-12+,18-15+
InChIKeyVJZSXPPRJWHENV-NLKSIUOISA-N
XLogP4.33
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.75
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882549
methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882547
3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 91803930
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19870554
4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882645
4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 70374519
methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
CID 22627441
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882632
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264
(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 25191277
3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide
CID 154975996

Frequently Asked Questions

What is the IUPAC name of 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 14882540) is 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(/C=C/C(=O)N(C)C)c2ccc(/C=C/C(=O)N(C)C)cc21.
What is the InChIKey of 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is VJZSXPPRJWHENV-NLKSIUOISA-N. The full InChI is InChI=1S/C34H36N4O6S/c1-23-9-7-8-10-31(23)45(42,43)35-34(41)25-13-14-27(30(20-25)44-6)22-38-21-26(15-18-33(40)37(4)5)28-16-11-24(19-29(28)38)12-17-32(39)36(2)3/h7-21H,22H2,1-6H3,(H,35,41)/b17-12+,18-15+.
What are the key properties of 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 628.75 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14882540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).