(3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide

C21H20N4O5S — CID 127034946

IUPAC(3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)cc1OC
InChIInChI=1S/C21H20N4O5S/c1-29-19-6-3-13(7-20(19)30-2)10-24-31(27,28)15-4-5-18-16(9-15)17(21(26)25-18)8-14-11-22-12-23-14/h3-9,11-12,24H,10H2,1-2H3,(H,22,23)(H,25,26)/b17-8-
InChIKeyZGOCJQADASOZEP-IUXPMGMMSA-N
MW440.48 g/mol
LogP2.40
Rot. Bonds7

About (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide

(3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide (PubChem CID 127034946) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide
PubChem CID127034946
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)cc1OC
InChIInChI=1S/C21H20N4O5S/c1-29-19-6-3-13(7-20(19)30-2)10-24-31(27,28)15-4-5-18-16(9-15)17(21(26)25-18)8-14-11-22-12-23-14/h3-9,11-12,24H,10H2,1-2H3,(H,22,23)(H,25,26)/b17-8-
InChIKeyZGOCJQADASOZEP-IUXPMGMMSA-N
XLogP2.40
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide (CID 127034946) is (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)cc1OC.
What is the InChIKey of (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is ZGOCJQADASOZEP-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-29-19-6-3-13(7-20(19)30-2)10-24-31(27,28)15-4-5-18-16(9-15)17(21(26)25-18)8-14-11-22-12-23-14/h3-9,11-12,24H,10H2,1-2H3,(H,22,23)(H,25,26)/b17-8-.
What are the key properties of (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide?
(3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 440.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(3,4-dimethoxyphenyl)methyl]-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 127034946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).