N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide

C30H26N4O4S — CID 135450166

IUPACN-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1
InChIInChI=1S/C30H26N4O4S/c1-20(35)34(2)24-16-13-22(14-17-24)31-29(21-9-5-3-6-10-21)28-26-19-23(15-18-27(26)32-30(28)36)33-39(37,38)25-11-7-4-8-12-25/h3-19,32-33,36H,1-2H3/b31-29+
InChIKeyXBVQKDPSZBVSFY-OWWNRXNESA-N
MW538.63 g/mol
LogP5.83
Rot. Bonds7

About N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide

N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide (PubChem CID 135450166) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
PubChem CID135450166
Molecular FormulaC30H26N4O4S
Molecular Weight538.63 g/mol
Exact Mass538.17
IUPAC NameN-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1
InChIInChI=1S/C30H26N4O4S/c1-20(35)34(2)24-16-13-22(14-17-24)31-29(21-9-5-3-6-10-21)28-26-19-23(15-18-27(26)32-30(28)36)33-39(37,38)25-11-7-4-8-12-25/h3-19,32-33,36H,1-2H3/b31-29+
InChIKeyXBVQKDPSZBVSFY-OWWNRXNESA-N
XLogP5.83
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide (CID 135450166) is N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23)cc1.
What is the InChIKey of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?
The InChIKey is XBVQKDPSZBVSFY-OWWNRXNESA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-20(35)34(2)24-16-13-22(14-17-24)31-29(21-9-5-3-6-10-21)28-26-19-23(15-18-27(26)32-30(28)36)33-39(37,38)25-11-7-4-8-12-25/h3-19,32-33,36H,1-2H3/b31-29+.
What are the key properties of N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?
N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide has a molecular weight of 538.63 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 135450166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).