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

C29H27N2O6S- — CID 58800222

IUPAC(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate
SMILESCCC/C([O-])=N/S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4[nH]3)c(OC)cc2OC)cc1
InChIInChI=1S/C29H28N2O6S/c1-4-7-29(33)31-38(34,35)22-13-10-19(11-14-22)26(32)15-12-21-16-23(28(37-3)18-27(21)36-2)25-17-20-8-5-6-9-24(20)30-25/h5-6,8-18,30H,4,7H2,1-3H3,(H,31,33)/p-1/b15-12+
InChIKeyZHLRIEWNQCIKAV-NTCAYCPXSA-M
MW531.61 g/mol
LogP5.00
Rot. Bonds10

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

(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate (PubChem CID 58800222) 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]sulfonylbutanimidate.

Molecular Properties

Compound Name(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate
PubChem CID58800222
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]sulfonylbutanimidate
SMILESCCC/C([O-])=N/S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4[nH]3)c(OC)cc2OC)cc1
InChIInChI=1S/C29H28N2O6S/c1-4-7-29(33)31-38(34,35)22-13-10-19(11-14-22)26(32)15-12-21-16-23(28(37-3)18-27(21)36-2)25-17-20-8-5-6-9-24(20)30-25/h5-6,8-18,30H,4,7H2,1-3H3,(H,31,33)/p-1/b15-12+
InChIKeyZHLRIEWNQCIKAV-NTCAYCPXSA-M
XLogP5.00
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 55.00
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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Related Compounds

CID 24825409
CID 24825409
CID 1010247
CID 1010247
CID 10127162
CID 10127162
CID 66546338
CID 66546338
CID 24825400
CID 24825400
CID 44413493
CID 44413493
CID 56646600
CID 56646600
CID 2156548
CID 2156548
CID 2156549
CID 2156549
CID 134157817
CID 134157817
CID 56646599
CID 56646599
CID 155383706
CID 155383706

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]sulfonylbutanimidate?
The IUPAC name of (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate (CID 58800222) is (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate.
What is the SMILES notation for (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate?
The canonical SMILES for (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate is CCC/C([O-])=N/S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4[nH]3)c(OC)cc2OC)cc1.
What is the InChIKey of (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate?
The InChIKey is ZHLRIEWNQCIKAV-NTCAYCPXSA-M. The full InChI is InChI=1S/C29H28N2O6S/c1-4-7-29(33)31-38(34,35)22-13-10-19(11-14-22)26(32)15-12-21-16-23(28(37-3)18-27(21)36-2)25-17-20-8-5-6-9-24(20)30-25/h5-6,8-18,30H,4,7H2,1-3H3,(H,31,33)/p-1/b15-12+.
What are the key properties of (1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate?
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate has a molecular weight of 531.61 g/mol, XLogP of 5.00, 10 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]sulfonylbutanimidate is sourced from PubChem (CID 58800222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).