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

C29H27N2O6S- — CID 58800224

IUPAC(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)/N=C(\[O-])C(C)C)cc1
InChIInChI=1S/C29H28N2O6S/c1-18(2)29(33)31-38(34,35)22-12-9-19(10-13-22)26(32)14-11-21-15-23(28(37-4)17-27(21)36-3)25-16-20-7-5-6-8-24(20)30-25/h5-18,30H,1-4H3,(H,31,33)/p-1/b14-11+
InChIKeyOPXJJOSUSMVZDL-SDNWHVSQSA-M
MW531.61 g/mol
LogP4.85
Rot. Bonds9

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

(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate (PubChem CID 58800224) has the molecular formula C29H27N2O6S- and a molecular weight of 531.61 g/mol. Its IUPAC name is (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate.

Molecular Properties

Compound Name(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate
PubChem CID58800224
Molecular FormulaC29H27N2O6S-
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)/N=C(\[O-])C(C)C)cc1
InChIInChI=1S/C29H28N2O6S/c1-18(2)29(33)31-38(34,35)22-12-9-19(10-13-22)26(32)14-11-21-15-23(28(37-4)17-27(21)36-3)25-16-20-7-5-6-8-24(20)30-25/h5-18,30H,1-4H3,(H,31,33)/p-1/b14-11+
InChIKeyOPXJJOSUSMVZDL-SDNWHVSQSA-M
XLogP4.85
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate?
The IUPAC name of (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate (CID 58800224) is (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate.
What is the SMILES notation for (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate?
The canonical SMILES for (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate is COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)/N=C(\[O-])C(C)C)cc1.
What is the InChIKey of (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate?
The InChIKey is OPXJJOSUSMVZDL-SDNWHVSQSA-M. The full InChI is InChI=1S/C29H28N2O6S/c1-18(2)29(33)31-38(34,35)22-12-9-19(10-13-22)26(32)14-11-21-15-23(28(37-4)17-27(21)36-3)25-16-20-7-5-6-8-24(20)30-25/h5-18,30H,1-4H3,(H,31,33)/p-1/b14-11+.
What are the key properties of (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate?
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate has a molecular weight of 531.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate is sourced from PubChem (CID 58800224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).