5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane

C72H100N4O2 — CID 158667937

IUPAC5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane
SMILESC.C.C.C.C.C.C.C.CCC(C)c1ccc(-c2cn3ccccc3c2-c2ccccc2)cc1.CCC(C)c1cccc2cc(-c3ccccc3)cn12.CCOC(=O)C(C)CC(CC)c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C24H23N.C22H26N2O2.C18H19N.8CH4/c1-3-18(2)19-12-14-20(15-13-19)22-17-25-16-8-7-11-23(25)24(22)21-9-5-4-6-10-21;1-4-17(14-16(3)22(25)26-5-2)18-9-11-19(12-10-18)20-15-24-13-7-6-8-21(24)23-20;1-3-14(2)18-11-7-10-17-12-16(13-19(17)18)15-8-5-4-6-9-15;;;;;;;;/h4-18H,3H2,1-2H3;6-13,15-17H,4-5,14H2,1-3H3;4-14H,3H2,1-2H3;8*1H4
InChIKeyIDPAHNDSAMRIKU-UHFFFAOYSA-N
MW1053.62 g/mol
LogP22.08
Rot. Bonds14

About 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane

5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane (PubChem CID 158667937) has the molecular formula C72H100N4O2 and a molecular weight of 1053.62 g/mol. Its IUPAC name is 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane.

Molecular Properties

Compound Name5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane
PubChem CID158667937
Molecular FormulaC72H100N4O2
Molecular Weight1053.62 g/mol
Exact Mass1052.78
IUPAC Name5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane
SMILESC.C.C.C.C.C.C.C.CCC(C)c1ccc(-c2cn3ccccc3c2-c2ccccc2)cc1.CCC(C)c1cccc2cc(-c3ccccc3)cn12.CCOC(=O)C(C)CC(CC)c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C24H23N.C22H26N2O2.C18H19N.8CH4/c1-3-18(2)19-12-14-20(15-13-19)22-17-25-16-8-7-11-23(25)24(22)21-9-5-4-6-10-21;1-4-17(14-16(3)22(25)26-5-2)18-9-11-19(12-10-18)20-15-24-13-7-6-8-21(24)23-20;1-3-14(2)18-11-7-10-17-12-16(13-19(17)18)15-8-5-4-6-9-15;;;;;;;;/h4-18H,3H2,1-2H3;6-13,15-17H,4-5,14H2,1-3H3;4-14H,3H2,1-2H3;8*1H4
InChIKeyIDPAHNDSAMRIKU-UHFFFAOYSA-N
XLogP22.08
TPSA52.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.62
LogP ≤ 522.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane?
The IUPAC name of 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane (CID 158667937) is 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane.
What is the SMILES notation for 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane?
The canonical SMILES for 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane is C.C.C.C.C.C.C.C.CCC(C)c1ccc(-c2cn3ccccc3c2-c2ccccc2)cc1.CCC(C)c1cccc2cc(-c3ccccc3)cn12.CCOC(=O)C(C)CC(CC)c1ccc(-c2cn3ccccc3n2)cc1.
What is the InChIKey of 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane?
The InChIKey is IDPAHNDSAMRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N.C22H26N2O2.C18H19N.8CH4/c1-3-18(2)19-12-14-20(15-13-19)22-17-25-16-8-7-11-23(25)24(22)21-9-5-4-6-10-21;1-4-17(14-16(3)22(25)26-5-2)18-9-11-19(12-10-18)20-15-24-13-7-6-8-21(24)23-20;1-3-14(2)18-11-7-10-17-12-16(13-19(17)18)15-8-5-4-6-9-15;;;;;;;;/h4-18H,3H2,1-2H3;6-13,15-17H,4-5,14H2,1-3H3;4-14H,3H2,1-2H3;8*1H4.
What are the key properties of 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane?
5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane has a molecular weight of 1053.62 g/mol, XLogP of 22.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane is sourced from PubChem (CID 158667937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).