2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone

C84H85N9O5S2 — CID 159357456

IUPAC2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone
SMILESCOCCN(C)c1cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cc2cc1C1CC1.COCCn1cc(C2CC2)c2cc(C(=O)Cc3cc(-c4ccccc4)ccc3N)ccc21.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCNCC3)ccc2c1
InChIInChI=1S/C28H28N4OS.C28H29N3O2S.C28H28N2O2/c29-23-7-5-19(26-2-1-13-34-26)14-21(23)16-25(33)22-15-20-6-8-24(32-11-9-30-10-12-32)27(18-3-4-18)28(20)31-17-22;1-31(9-10-33-2)26-16-25-21(14-23(26)18-5-6-18)13-22(17-30-25)27(32)15-20-12-19(7-8-24(20)29)28-4-3-11-34-28;1-32-14-13-30-18-25(20-7-8-20)24-16-22(10-12-27(24)30)28(31)17-23-15-21(9-11-26(23)29)19-5-3-2-4-6-19/h1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;3-4,7-8,11-14,16-18H,5-6,9-10,15,29H2,1-2H3;2-6,9-12,15-16,18,20H,7-8,13-14,17,29H2,1H3
InChIKeyLICJWSMQITUGER-UHFFFAOYSA-N
MW1364.80 g/mol
LogP17.03
Rot. Bonds23

About 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone

2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone (PubChem CID 159357456) has the molecular formula C84H85N9O5S2 and a molecular weight of 1364.80 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone
PubChem CID159357456
Molecular FormulaC84H85N9O5S2
Molecular Weight1364.80 g/mol
Exact Mass1363.61
IUPAC Name2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone
SMILESCOCCN(C)c1cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cc2cc1C1CC1.COCCn1cc(C2CC2)c2cc(C(=O)Cc3cc(-c4ccccc4)ccc3N)ccc21.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCNCC3)ccc2c1
InChIInChI=1S/C28H28N4OS.C28H29N3O2S.C28H28N2O2/c29-23-7-5-19(26-2-1-13-34-26)14-21(23)16-25(33)22-15-20-6-8-24(32-11-9-30-10-12-32)27(18-3-4-18)28(20)31-17-22;1-31(9-10-33-2)26-16-25-21(14-23(26)18-5-6-18)13-22(17-30-25)27(32)15-20-12-19(7-8-24(20)29)28-4-3-11-34-28;1-32-14-13-30-18-25(20-7-8-20)24-16-22(10-12-27(24)30)28(31)17-23-15-21(9-11-26(23)29)19-5-3-2-4-6-19/h1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;3-4,7-8,11-14,16-18H,5-6,9-10,15,29H2,1-2H3;2-6,9-12,15-16,18,20H,7-8,13-14,17,29H2,1H3
InChIKeyLICJWSMQITUGER-UHFFFAOYSA-N
XLogP17.03
TPSA196.95 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.80
LogP ≤ 517.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone (CID 159357456) is 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone is COCCN(C)c1cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cc2cc1C1CC1.COCCn1cc(C2CC2)c2cc(C(=O)Cc3cc(-c4ccccc4)ccc3N)ccc21.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCNCC3)ccc2c1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone?
The InChIKey is LICJWSMQITUGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS.C28H29N3O2S.C28H28N2O2/c29-23-7-5-19(26-2-1-13-34-26)14-21(23)16-25(33)22-15-20-6-8-24(32-11-9-30-10-12-32)27(18-3-4-18)28(20)31-17-22;1-31(9-10-33-2)26-16-25-21(14-23(26)18-5-6-18)13-22(17-30-25)27(32)15-20-12-19(7-8-24(20)29)28-4-3-11-34-28;1-32-14-13-30-18-25(20-7-8-20)24-16-22(10-12-27(24)30)28(31)17-23-15-21(9-11-26(23)29)19-5-3-2-4-6-19/h1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2;3-4,7-8,11-14,16-18H,5-6,9-10,15,29H2,1-2H3;2-6,9-12,15-16,18,20H,7-8,13-14,17,29H2,1H3.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone?
2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone has a molecular weight of 1364.80 g/mol, XLogP of 17.03, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-[3-cyclopropyl-1-(2-methoxyethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[6-cyclopropyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone is sourced from PubChem (CID 159357456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).