1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile

C103H99Cl8F6N11O9 — CID 160764274

About 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile

1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile (PubChem CID 160764274) has the molecular formula C103H99Cl8F6N11O9 and a molecular weight of 2032.60 g/mol. Its IUPAC name is 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile
• PubChem CID: 160764274
• Molecular Formula: C103H99Cl8F6N11O9
• Molecular Weight: 2032.60 g/mol
• Exact Mass: 2027.50
• IUPAC Name: 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile
• SMILES: C#Cc1ccc2c(cc(Cc3c(Cl)ccc(C(=O)N4CCOCC4)c3Cl)n2C)c1C.C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)c(C#N)ccc4n3C)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)nc(C)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4nc(C(F)(F)F)cc(C)c43)c2Cl)CC1
• InChI: InChI=1S/C27H27Cl2N3O2.C26H24Cl2F3N3O3.C26H26Cl2F3N3O2.C24H22Cl2N2O2/c1-16(33)12-18-8-10-32(11-9-18)27(34)21-5-6-24(28)23(26(21)29)14-20-13-22-17(2)19(15-30)4-7-25(22)31(20)3;1-13-12-34(23-15(3)32-20(11-18(13)23)26(29,30)31)25(37)21-19(27)5-4-17(22(21)28)24(36)33-8-6-16(7-9-33)10-14(2)35;1-14-10-21(26(29,30)31)32-23-15(2)12-34(24(14)23)13-19-20(27)5-4-18(22(19)28)25(36)33-8-6-17(7-9-33)11-16(3)35;1-4-16-5-8-22-19(15(16)2)13-17(27(22)3)14-20-21(25)7-6-18(23(20)26)24(29)28-9-11-30-12-10-28/h4-7,13,18,33H,1,8-12,14H2,2-3H3;4-5,11-12,16H,6-10H2,1-3H3;4-5,10,12,17H,6-9,11,13H2,1-3H3;1,5-8,13H,9-12,14H2,2-3H3
• InChIKey: RYMBPWCEGCHSSR-UHFFFAOYSA-N
• XLogP: 24.76
• TPSA: 231.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.60
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile?

The IUPAC name of 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile (CID 160764274) is 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile.

What is the SMILES notation for 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile?

The canonical SMILES for 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile is C#Cc1ccc2c(cc(Cc3c(Cl)ccc(C(=O)N4CCOCC4)c3Cl)n2C)c1C.C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)c(C#N)ccc4n3C)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)nc(C)c43)c2Cl)CC1.CC(=O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4nc(C(F)(F)F)cc(C)c43)c2Cl)CC1.

What is the InChIKey of 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile?

The InChIKey is RYMBPWCEGCHSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2.C26H24Cl2F3N3O3.C26H26Cl2F3N3O2.C24H22Cl2N2O2/c1-16(33)12-18-8-10-32(11-9-18)27(34)21-5-6-24(28)23(26(21)29)14-20-13-22-17(2)19(15-30)4-7-25(22)31(20)3;1-13-12-34(23-15(3)32-20(11-18(13)23)26(29,30)31)25(37)21-19(27)5-4-17(22(21)28)24(36)33-8-6-16(7-9-33)10-14(2)35;1-14-10-21(26(29,30)31)32-23-15(2)12-34(24(14)23)13-19-20(27)5-4-18(22(19)28)25(36)33-8-6-17(7-9-33)11-16(3)35;1-4-16-5-8-22-19(15(16)2)13-17(27(22)3)14-20-21(25)7-6-18(23(20)26)24(29)28-9-11-30-12-10-28/h4-7,13,18,33H,1,8-12,14H2,2-3H3;4-5,11-12,16H,6-10H2,1-3H3;4-5,10,12,17H,6-9,11,13H2,1-3H3;1,5-8,13H,9-12,14H2,2-3H3.

What are the key properties of 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile?

1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile has a molecular weight of 2032.60 g/mol, XLogP of 24.76, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one;1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridine-1-carbonyl]benzoyl]piperidin-4-yl]propan-2-one;[2,4-dichloro-3-[(5-ethynyl-1,4-dimethylindol-2-yl)methyl]phenyl]-morpholin-4-ylmethanone;2-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-1,4-dimethylindole-5-carbonitrile is sourced from PubChem (CID 160764274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).