2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine

C114H131Br3F11N11O9 — CID 167708849

About 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine

2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine (PubChem CID 167708849) has the molecular formula C114H131Br3F11N11O9 and a molecular weight of 2248.06 g/mol. Its IUPAC name is 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine.

Molecular Properties

• Compound Name: 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine
• PubChem CID: 167708849
• Molecular Formula: C114H131Br3F11N11O9
• Molecular Weight: 2248.06 g/mol
• Exact Mass: 2243.75
• IUPAC Name: 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine
• SMILES: CCC1=Cc2ncc(CN3CCN(CCOc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O.CCc1cc2ncc(CN3CCNCC3)cc2[nH]c1=O.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCBr)cc2F)N1CC(C)(C)F.C[C@H](CC1=CCc2ccccc21)NCC(C)(C)F.O=Cc1c(F)cc(O)cc1F.O=Cc1c(F)cc(OCCBr)cc1F.OCCBr
• InChI: InChI=1S/C40H46F3N5O2.C25H27BrF3NO.C16H22FN.C15H20N4O.C9H7BrF2O2.C7H4F2O2.C2H5BrO/c1-5-27-18-35-28(19-36(27)49)17-26(22-44-35)23-47-12-10-46(11-13-47)14-15-50-29-20-32(41)37(33(42)21-29)39-38-31(30-8-6-7-9-34(30)45-38)16-25(2)48(39)24-40(3,4)43;1-15-10-19-18-7-5-4-6-16(18)11-20(19)24(30(15)14-25(2,3)29)23-21(27)12-17(13-22(23)28)31-9-8-26;1-12(18-11-16(2,3)17)10-14-9-8-13-6-4-5-7-15(13)14;1-2-12-8-13-14(18-15(12)20)7-11(9-17-13)10-19-5-3-16-4-6-19;10-1-2-14-6-3-8(11)7(5-13)9(12)4-6;8-6-1-4(11)2-7(9)5(6)3-10;3-1-2-4/h6-9,17-18,20-22,25,39,45H,5,10-16,19,23-24H2,1-4H3;4-7,12-13,15,24H,8-11,14H2,1-3H3;4-7,9,12,18H,8,10-11H2,1-3H3;7-9,16H,2-6,10H2,1H3,(H,18,20);3-5H,1-2H2;1-3,11H;4H,1-2H2/t25-,39-;15-,24+;12-;;;;/m111..../s1
• InChIKey: ZNCCUBPJURKPAY-YFRRXJMBSA-N
• XLogP: 22.71
• TPSA: 234.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.06
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?

The IUPAC name of 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine (CID 167708849) is 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine.

What is the SMILES notation for 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?

The canonical SMILES for 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine is CCC1=Cc2ncc(CN3CCN(CCOc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O.CCc1cc2ncc(CN3CCNCC3)cc2[nH]c1=O.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCBr)cc2F)N1CC(C)(C)F.C[C@H](CC1=CCc2ccccc21)NCC(C)(C)F.O=Cc1c(F)cc(O)cc1F.O=Cc1c(F)cc(OCCBr)cc1F.OCCBr.

What is the InChIKey of 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?

The InChIKey is ZNCCUBPJURKPAY-YFRRXJMBSA-N. The full InChI is InChI=1S/C40H46F3N5O2.C25H27BrF3NO.C16H22FN.C15H20N4O.C9H7BrF2O2.C7H4F2O2.C2H5BrO/c1-5-27-18-35-28(19-36(27)49)17-26(22-44-35)23-47-12-10-46(11-13-47)14-15-50-29-20-32(41)37(33(42)21-29)39-38-31(30-8-6-7-9-34(30)45-38)16-25(2)48(39)24-40(3,4)43;1-15-10-19-18-7-5-4-6-16(18)11-20(19)24(30(15)14-25(2,3)29)23-21(27)12-17(13-22(23)28)31-9-8-26;1-12(18-11-16(2,3)17)10-14-9-8-13-6-4-5-7-15(13)14;1-2-12-8-13-14(18-15(12)20)7-11(9-17-13)10-19-5-3-16-4-6-19;10-1-2-14-6-3-8(11)7(5-13)9(12)4-6;8-6-1-4(11)2-7(9)5(6)3-10;3-1-2-4/h6-9,17-18,20-22,25,39,45H,5,10-16,19,23-24H2,1-4H3;4-7,12-13,15,24H,8-11,14H2,1-3H3;4-7,9,12,18H,8,10-11H2,1-3H3;7-9,16H,2-6,10H2,1H3,(H,18,20);3-5H,1-2H2;1-3,11H;4H,1-2H2/t25-,39-;15-,24+;12-;;;;/m111..../s1.

What are the key properties of 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?

2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine has a molecular weight of 2248.06 g/mol, XLogP of 22.71, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 167708849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).