(E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

C29H23ClN2O4S — CID 46885732

IUPAC(E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
SMILESCC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIInChI=1S/C29H23ClN2O4S/c1-19-26-11-4-8-22(14-15-27(33)31-37(35,36)25-10-5-9-24(30)17-25)28(26)32(29(19)34)18-20-12-13-21-6-2-3-7-23(21)16-20/h2-17,19H,18H2,1H3,(H,31,33)/b15-14+
InChIKeyZKSWYOPZGOHBCQ-CCEZHUSRSA-N
MW531.03 g/mol
LogP5.66
Rot. Bonds6

About (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

(E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885732) has the molecular formula C29H23ClN2O4S and a molecular weight of 531.03 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
PubChem CID46885732
Molecular FormulaC29H23ClN2O4S
Molecular Weight531.03 g/mol
Exact Mass530.11
IUPAC Name(E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
SMILESCC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIInChI=1S/C29H23ClN2O4S/c1-19-26-11-4-8-22(14-15-27(33)31-37(35,36)25-10-5-9-24(30)17-25)28(26)32(29(19)34)18-20-12-13-21-6-2-3-7-23(21)16-20/h2-17,19H,18H2,1H3,(H,31,33)/b15-14+
InChIKeyZKSWYOPZGOHBCQ-CCEZHUSRSA-N
XLogP5.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885732) is (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21.
What is the InChIKey of (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The InChIKey is ZKSWYOPZGOHBCQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H23ClN2O4S/c1-19-26-11-4-8-22(14-15-27(33)31-37(35,36)25-10-5-9-24(30)17-25)28(26)32(29(19)34)18-20-12-13-21-6-2-3-7-23(21)16-20/h2-17,19H,18H2,1H3,(H,31,33)/b15-14+.
What are the key properties of (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
(E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 531.03 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).