(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide

C23H16Cl2F2N2O3S2 — CID 44570995

IUPAC(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2ccc(F)cc2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C23H16Cl2F2N2O3S2/c1-13-11-29(12-14-2-5-16(26)6-3-14)22-15(8-17(27)9-18(13)22)4-7-20(30)28-34(31,32)21-10-19(24)23(25)33-21/h2-11H,12H2,1H3,(H,28,30)/b7-4+
InChIKeyIKSPRWVLFGNDFJ-QPJJXVBHSA-N
MW541.43 g/mol
LogP6.16
Rot. Bonds6

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide (PubChem CID 44570995) has the molecular formula C23H16Cl2F2N2O3S2 and a molecular weight of 541.43 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide
PubChem CID44570995
Molecular FormulaC23H16Cl2F2N2O3S2
Molecular Weight541.43 g/mol
Exact Mass539.99
IUPAC Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2ccc(F)cc2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C23H16Cl2F2N2O3S2/c1-13-11-29(12-14-2-5-16(26)6-3-14)22-15(8-17(27)9-18(13)22)4-7-20(30)28-34(31,32)21-10-19(24)23(25)33-21/h2-11H,12H2,1H3,(H,28,30)/b7-4+
InChIKeyIKSPRWVLFGNDFJ-QPJJXVBHSA-N
XLogP6.16
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide (CID 44570995) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide is Cc1cn(Cc2ccc(F)cc2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12.
What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?
The InChIKey is IKSPRWVLFGNDFJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H16Cl2F2N2O3S2/c1-13-11-29(12-14-2-5-16(26)6-3-14)22-15(8-17(27)9-18(13)22)4-7-20(30)28-34(31,32)21-10-19(24)23(25)33-21/h2-11H,12H2,1H3,(H,28,30)/b7-4+.
What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide has a molecular weight of 541.43 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44570995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).