5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol

C139H160ClF2N7O7 — CID 158728256

IUPAC5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol
SMILESCC(C)Oc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)C)c(F)c1.CC/C(=C(/c1ccc(OC(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(C)cc1Cl.CCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(C)C)cc1)c1ccccc1.CCC/C(=C(\c1ccccc1)c1ccc(OCCOC(C)C)cc1)c1ccccc1.Cc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN(C)C(C)C)cc2)cc1
InChIInChI=1S/C29H34N2O2.C29H35NO.C28H32O2.C27H27ClN2O.C26H32F2N2O/c1-20(2)30(5)16-17-33-26-13-8-23(9-14-26)19-31-28-15-12-25(32)18-27(28)22(4)29(31)24-10-6-21(3)7-11-24;1-5-12-28(24-13-8-6-9-14-24)29(25-15-10-7-11-16-25)26-17-19-27(20-18-26)31-22-21-30(4)23(2)3;1-4-11-27(23-12-7-5-8-13-23)28(24-14-9-6-10-15-24)25-16-18-26(19-17-25)30-21-20-29-22(2)3;1-5-23(24-12-6-18(4)14-25(24)28)27(19-7-10-22(11-8-19)31-17(2)3)20-9-13-26-21(15-20)16-29-30-26;1-15(2)31-17-12-20(27)23(21(28)13-17)25-24-19(18-9-7-8-10-22(18)29-24)11-16(3)30(25)14-26(4,5)6/h6-15,18,20,32H,16-17,19H2,1-5H3;6-11,13-20,23H,5,12,21-22H2,1-4H3;5-10,12-19,22H,4,11,20-21H2,1-3H3;6-17H,5H2,1-4H3,(H,29,30);7-10,12-13,15-16,25,29H,11,14H2,1-6H3/b;29-28-;28-27-;27-23+;/t;;;;16-,25-/m....1/s1
InChIKeyIKTWVLRRDHAVAZ-UBJDGUOZSA-N
MW2114.30 g/mol
LogP35.11
Rot. Bonds38

About 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol

5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol (PubChem CID 158728256) has the molecular formula C139H160ClF2N7O7 and a molecular weight of 2114.30 g/mol. Its IUPAC name is 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol
PubChem CID158728256
Molecular FormulaC139H160ClF2N7O7
Molecular Weight2114.30 g/mol
Exact Mass2112.20
IUPAC Name5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol
SMILESCC(C)Oc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)C)c(F)c1.CC/C(=C(/c1ccc(OC(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(C)cc1Cl.CCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(C)C)cc1)c1ccccc1.CCC/C(=C(\c1ccccc1)c1ccc(OCCOC(C)C)cc1)c1ccccc1.Cc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN(C)C(C)C)cc2)cc1
InChIInChI=1S/C29H34N2O2.C29H35NO.C28H32O2.C27H27ClN2O.C26H32F2N2O/c1-20(2)30(5)16-17-33-26-13-8-23(9-14-26)19-31-28-15-12-25(32)18-27(28)22(4)29(31)24-10-6-21(3)7-11-24;1-5-12-28(24-13-8-6-9-14-24)29(25-15-10-7-11-16-25)26-17-19-27(20-18-26)31-22-21-30(4)23(2)3;1-4-11-27(23-12-7-5-8-13-23)28(24-14-9-6-10-15-24)25-16-18-26(19-17-25)30-21-20-29-22(2)3;1-5-23(24-12-6-18(4)14-25(24)28)27(19-7-10-22(11-8-19)31-17(2)3)20-9-13-26-21(15-20)16-29-30-26;1-15(2)31-17-12-20(27)23(21(28)13-17)25-24-19(18-9-7-8-10-22(18)29-24)11-16(3)30(25)14-26(4,5)6/h6-15,18,20,32H,16-17,19H2,1-5H3;6-11,13-20,23H,5,12,21-22H2,1-4H3;5-10,12-19,22H,4,11,20-21H2,1-3H3;6-17H,5H2,1-4H3,(H,29,30);7-10,12-13,15-16,25,29H,11,14H2,1-6H3/b;29-28-;28-27-;27-23+;/t;;;;16-,25-/m....1/s1
InChIKeyIKTWVLRRDHAVAZ-UBJDGUOZSA-N
XLogP35.11
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002114.30
LogP ≤ 535.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol with MolForge

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Related Compounds

3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol
CID 145252205
5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole;N-[[5-[(Z)-1-fluoro-2-[5-[1-(3-fluoro-5-methylphenyl)ethoxy]-2H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine;5-[1-(3-fluoro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole
CID 158563798
5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;5-[(E)-2-(2-fluoro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol
CID 160526025
N-[[3-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol
CID 161938273

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol?
The IUPAC name of 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol (CID 158728256) is 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol.
What is the SMILES notation for 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol?
The canonical SMILES for 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol is CC(C)Oc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)C)c(F)c1.CC/C(=C(/c1ccc(OC(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccc(C)cc1Cl.CCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(C)C)cc1)c1ccccc1.CCC/C(=C(\c1ccccc1)c1ccc(OCCOC(C)C)cc1)c1ccccc1.Cc1ccc(-c2c(C)c3cc(O)ccc3n2Cc2ccc(OCCN(C)C(C)C)cc2)cc1.
What is the InChIKey of 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol?
The InChIKey is IKTWVLRRDHAVAZ-UBJDGUOZSA-N. The full InChI is InChI=1S/C29H34N2O2.C29H35NO.C28H32O2.C27H27ClN2O.C26H32F2N2O/c1-20(2)30(5)16-17-33-26-13-8-23(9-14-26)19-31-28-15-12-25(32)18-27(28)22(4)29(31)24-10-6-21(3)7-11-24;1-5-12-28(24-13-8-6-9-14-24)29(25-15-10-7-11-16-25)26-17-19-27(20-18-26)31-22-21-30(4)23(2)3;1-4-11-27(23-12-7-5-8-13-23)28(24-14-9-6-10-15-24)25-16-18-26(19-17-25)30-21-20-29-22(2)3;1-5-23(24-12-6-18(4)14-25(24)28)27(19-7-10-22(11-8-19)31-17(2)3)20-9-13-26-21(15-20)16-29-30-26;1-15(2)31-17-12-20(27)23(21(28)13-17)25-24-19(18-9-7-8-10-22(18)29-24)11-16(3)30(25)14-26(4,5)6/h6-15,18,20,32H,16-17,19H2,1-5H3;6-11,13-20,23H,5,12,21-22H2,1-4H3;5-10,12-19,22H,4,11,20-21H2,1-3H3;6-17H,5H2,1-4H3,(H,29,30);7-10,12-13,15-16,25,29H,11,14H2,1-6H3/b;29-28-;28-27-;27-23+;/t;;;;16-,25-/m....1/s1.
What are the key properties of 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol?
5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol has a molecular weight of 2114.30 g/mol, XLogP of 35.11, 38 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-chloro-4-methylphenyl)-1-(4-propan-2-yloxyphenyl)but-1-enyl]-1H-indazole;(1R,3R)-1-(2,6-difluoro-4-propan-2-yloxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-[2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl]-N-methylpropan-2-amine;1-[(Z)-1,2-diphenylpent-1-enyl]-4-(2-propan-2-yloxyethoxy)benzene;3-methyl-2-(4-methylphenyl)-1-[[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]indol-5-ol is sourced from PubChem (CID 158728256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).