(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

C29H22Cl2N2O4S — CID 46885733

IUPAC(E)-N-(3,4-dichlorophenyl)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)c3ccc(Cl)c(Cl)c3)cccc21
InChIInChI=1S/C29H22Cl2N2O4S/c1-18-24-8-4-7-21(11-14-27(34)32-38(36,37)23-12-13-25(30)26(31)16-23)28(24)33(29(18)35)17-19-9-10-20-5-2-3-6-22(20)15-19/h2-16,18H,17H2,1H3,(H,32,34)/b14-11+
InChIKeyDTCXOTGYJKUACG-SDNWHVSQSA-N
MW565.48 g/mol
LogP6.32
Rot. Bonds6

About (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885733) has the molecular formula C29H22Cl2N2O4S and a molecular weight of 565.48 g/mol. Its IUPAC name is (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
PubChem CID46885733
Molecular FormulaC29H22Cl2N2O4S
Molecular Weight565.48 g/mol
Exact Mass564.07
IUPAC Name(E)-N-(3,4-dichlorophenyl)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)c3ccc(Cl)c(Cl)c3)cccc21
InChIInChI=1S/C29H22Cl2N2O4S/c1-18-24-8-4-7-21(11-14-27(34)32-38(36,37)23-12-13-25(30)26(31)16-23)28(24)33(29(18)35)17-19-9-10-20-5-2-3-6-22(20)15-19/h2-16,18H,17H2,1H3,(H,32,34)/b14-11+
InChIKeyDTCXOTGYJKUACG-SDNWHVSQSA-N
XLogP6.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 56.32
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-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885733) is (E)-N-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dichlorophenyl)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)c3ccc(Cl)c(Cl)c3)cccc21.
What is the InChIKey of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The InChIKey is DTCXOTGYJKUACG-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4S/c1-18-24-8-4-7-21(11-14-27(34)32-38(36,37)23-12-13-25(30)26(31)16-23)28(24)33(29(18)35)17-19-9-10-20-5-2-3-6-22(20)15-19/h2-16,18H,17H2,1H3,(H,32,34)/b14-11+.
What are the key properties of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 565.48 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).