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

C29H22F2N2O4S — CID 46885687

IUPAC(E)-N-(3,4-difluorophenyl)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(F)c(F)c3)cccc21
InChIInChI=1S/C29H22F2N2O4S/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+
InChIKeyCIUNNXCSEJQWMF-SDNWHVSQSA-N
MW532.57 g/mol
LogP5.29
Rot. Bonds6

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

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885687) has the molecular formula C29H22F2N2O4S and a molecular weight of 532.57 g/mol. Its IUPAC name is (E)-N-(3,4-difluorophenyl)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-difluorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
PubChem CID46885687
Molecular FormulaC29H22F2N2O4S
Molecular Weight532.57 g/mol
Exact Mass532.13
IUPAC Name(E)-N-(3,4-difluorophenyl)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(F)c(F)c3)cccc21
InChIInChI=1S/C29H22F2N2O4S/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+
InChIKeyCIUNNXCSEJQWMF-SDNWHVSQSA-N
XLogP5.29
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.29
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-difluorophenyl)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-difluorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885687) is (E)-N-(3,4-difluorophenyl)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-difluorophenyl)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-difluorophenyl)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(F)c(F)c3)cccc21.
What is the InChIKey of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The InChIKey is CIUNNXCSEJQWMF-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H22F2N2O4S/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-difluorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 532.57 g/mol, XLogP of 5.29, 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-difluorophenyl)sulfonyl-3-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).