N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide

C27H24N2O6S — CID 11191334

IUPACN-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C27H24N2O6S/c1-17(30)29-36(32,33)21-11-8-18(9-12-21)25(31)13-10-20-14-22(27(35-3)16-26(20)34-2)24-15-19-6-4-5-7-23(19)28-24/h4-16,28H,1-3H3,(H,29,30)/b13-10+
InChIKeyCCKKRYUAWFZBOK-JLHYYAGUSA-N
MW504.56 g/mol
LogP4.57
Rot. Bonds8

About N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide

N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide (PubChem CID 11191334) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
PubChem CID11191334
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC NameN-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C27H24N2O6S/c1-17(30)29-36(32,33)21-11-8-18(9-12-21)25(31)13-10-20-14-22(27(35-3)16-26(20)34-2)24-15-19-6-4-5-7-23(19)28-24/h4-16,28H,1-3H3,(H,29,30)/b13-10+
InChIKeyCCKKRYUAWFZBOK-JLHYYAGUSA-N
XLogP4.57
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide (CID 11191334) is N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide is COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide?
The InChIKey is CCKKRYUAWFZBOK-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-17(30)29-36(32,33)21-11-8-18(9-12-21)25(31)13-10-20-14-22(27(35-3)16-26(20)34-2)24-15-19-6-4-5-7-23(19)28-24/h4-16,28H,1-3H3,(H,29,30)/b13-10+.
What are the key properties of N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide?
N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide has a molecular weight of 504.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 11191334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).