(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide

C35H37N3O2 — CID 158379723

IUPAC(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
SMILESC#CCCN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C35H37N3O2/c1-4-6-23-38(3)34(39)16-12-7-8-13-24-40-31-20-17-28(18-21-31)35(32(5-2)27-14-10-9-11-15-27)29-19-22-33-30(25-29)26-36-37-33/h1,9-12,14-22,25-26H,5-8,13,23-24H2,2-3H3,(H,36,37)/b16-12+,35-32+
InChIKeyGVQHOVPOOKKMHT-BVQKNSOUSA-N
MW531.70 g/mol
LogP7.52
Rot. Bonds13

About (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide

(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide (PubChem CID 158379723) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide.

Molecular Properties

Compound Name(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
PubChem CID158379723
Molecular FormulaC35H37N3O2
Molecular Weight531.70 g/mol
Exact Mass531.29
IUPAC Name(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
SMILESC#CCCN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C35H37N3O2/c1-4-6-23-38(3)34(39)16-12-7-8-13-24-40-31-20-17-28(18-21-31)35(32(5-2)27-14-10-9-11-15-27)29-19-22-33-30(25-29)26-36-37-33/h1,9-12,14-22,25-26H,5-8,13,23-24H2,2-3H3,(H,36,37)/b16-12+,35-32+
InChIKeyGVQHOVPOOKKMHT-BVQKNSOUSA-N
XLogP7.52
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
CID 158067412
(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide
CID 159991938
(E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide
CID 158658674
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
5-[(Z)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]-1H-indazole
CID 141327784
3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350
2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide
CID 175930437
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol
CID 149496652
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 66794771

Frequently Asked Questions

What is the IUPAC name of (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?
The IUPAC name of (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide (CID 158379723) is (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide.
What is the SMILES notation for (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?
The canonical SMILES for (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide is C#CCCN(C)C(=O)/C=C/CCCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?
The InChIKey is GVQHOVPOOKKMHT-BVQKNSOUSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-4-6-23-38(3)34(39)16-12-7-8-13-24-40-31-20-17-28(18-21-31)35(32(5-2)27-14-10-9-11-15-27)29-19-22-33-30(25-29)26-36-37-33/h1,9-12,14-22,25-26H,5-8,13,23-24H2,2-3H3,(H,36,37)/b16-12+,35-32+.
What are the key properties of (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?
(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide has a molecular weight of 531.70 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide is sourced from PubChem (CID 158379723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).