(Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene

C52H67ClFN3O3 — CID 145211424

IUPAC(Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene
SMILESC=C/C(C(=O)c1cc2cc(OC3CCN(C4CCCC4)CC3)c(-c3ccccc3Cl)cc2[nH]1)=C(\C)N.CC.CCCCCC(C)C1C=C(C)C(Oc2ccccc2F)=CC1
InChIInChI=1S/C30H34ClN3O2.C20H27FO.C2H6/c1-3-23(19(2)32)30(35)28-16-20-17-29(25(18-27(20)33-28)24-10-6-7-11-26(24)31)36-22-12-14-34(15-13-22)21-8-4-5-9-21;1-4-5-6-9-15(2)17-12-13-19(16(3)14-17)22-20-11-8-7-10-18(20)21;1-2/h3,6-7,10-11,16-18,21-22,33H,1,4-5,8-9,12-15,32H2,2H3;7-8,10-11,13-15,17H,4-6,9,12H2,1-3H3;1-2H3/b23-19-;;
InChIKeyVGSLXHIJROTPAG-HHUIZHIGSA-N
MW836.58 g/mol
LogP14.17
Rot. Bonds14

About (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene

(Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene (PubChem CID 145211424) has the molecular formula C52H67ClFN3O3 and a molecular weight of 836.58 g/mol. Its IUPAC name is (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene.

Molecular Properties

Compound Name(Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene
PubChem CID145211424
Molecular FormulaC52H67ClFN3O3
Molecular Weight836.58 g/mol
Exact Mass835.49
IUPAC Name(Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene
SMILESC=C/C(C(=O)c1cc2cc(OC3CCN(C4CCCC4)CC3)c(-c3ccccc3Cl)cc2[nH]1)=C(\C)N.CC.CCCCCC(C)C1C=C(C)C(Oc2ccccc2F)=CC1
InChIInChI=1S/C30H34ClN3O2.C20H27FO.C2H6/c1-3-23(19(2)32)30(35)28-16-20-17-29(25(18-27(20)33-28)24-10-6-7-11-26(24)31)36-22-12-14-34(15-13-22)21-8-4-5-9-21;1-4-5-6-9-15(2)17-12-13-19(16(3)14-17)22-20-11-8-7-10-18(20)21;1-2/h3,6-7,10-11,16-18,21-22,33H,1,4-5,8-9,12-15,32H2,2H3;7-8,10-11,13-15,17H,4-6,9,12H2,1-3H3;1-2H3/b23-19-;;
InChIKeyVGSLXHIJROTPAG-HHUIZHIGSA-N
XLogP14.17
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.58
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene?
The IUPAC name of (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene (CID 145211424) is (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene.
What is the SMILES notation for (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene?
The canonical SMILES for (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene is C=C/C(C(=O)c1cc2cc(OC3CCN(C4CCCC4)CC3)c(-c3ccccc3Cl)cc2[nH]1)=C(\C)N.CC.CCCCCC(C)C1C=C(C)C(Oc2ccccc2F)=CC1.
What is the InChIKey of (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene?
The InChIKey is VGSLXHIJROTPAG-HHUIZHIGSA-N. The full InChI is InChI=1S/C30H34ClN3O2.C20H27FO.C2H6/c1-3-23(19(2)32)30(35)28-16-20-17-29(25(18-27(20)33-28)24-10-6-7-11-26(24)31)36-22-12-14-34(15-13-22)21-8-4-5-9-21;1-4-5-6-9-15(2)17-12-13-19(16(3)14-17)22-20-11-8-7-10-18(20)21;1-2/h3,6-7,10-11,16-18,21-22,33H,1,4-5,8-9,12-15,32H2,2H3;7-8,10-11,13-15,17H,4-6,9,12H2,1-3H3;1-2H3/b23-19-;;.
What are the key properties of (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene?
(Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene has a molecular weight of 836.58 g/mol, XLogP of 14.17, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[6-(2-chlorophenyl)-5-(1-cyclopentylpiperidin-4-yl)oxy-1H-indol-2-yl]-2-ethenylbut-2-en-1-one;ethane;1-fluoro-2-(4-heptan-2-yl-6-methylcyclohexa-1,5-dien-1-yl)oxybenzene is sourced from PubChem (CID 145211424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).