4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde

C54H68F5N7O7 — CID 171840565

IUPAC4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde
SMILESCO.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1.COc1cc(C2CN(CCC(F)(F)F)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O.O=Cc1cccc2c1NCCC2
InChIInChI=1S/C26H30F3N3O4.C17H23F2N3O.C10H11NO.CH4O/c1-16-12-22(35-2)20(18-6-8-30-24(16)18)14-32-11-10-31(9-7-26(27,28)29)15-21(32)17-4-5-19(25(33)34)23(13-17)36-3;1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;12-7-9-4-1-3-8-5-2-6-11-10(8)9;1-2/h4-6,8,12-13,21,30H,7,9-11,14-15H2,1-3H3,(H,33,34);3-4,9,16,20H,5-8,10-11H2,1-2H3;1,3-4,7,11H,2,5-6H2;2H,1H3
InChIKeyZUPQTBKQWIFRIH-UHFFFAOYSA-N
MW1022.17 g/mol
LogP9.34
Rot. Bonds14

About 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde

4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde (PubChem CID 171840565) has the molecular formula C54H68F5N7O7 and a molecular weight of 1022.17 g/mol. Its IUPAC name is 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde.

Molecular Properties

Compound Name4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde
PubChem CID171840565
Molecular FormulaC54H68F5N7O7
Molecular Weight1022.17 g/mol
Exact Mass1021.51
IUPAC Name4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde
SMILESCO.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1.COc1cc(C2CN(CCC(F)(F)F)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O.O=Cc1cccc2c1NCCC2
InChIInChI=1S/C26H30F3N3O4.C17H23F2N3O.C10H11NO.CH4O/c1-16-12-22(35-2)20(18-6-8-30-24(16)18)14-32-11-10-31(9-7-26(27,28)29)15-21(32)17-4-5-19(25(33)34)23(13-17)36-3;1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;12-7-9-4-1-3-8-5-2-6-11-10(8)9;1-2/h4-6,8,12-13,21,30H,7,9-11,14-15H2,1-3H3,(H,33,34);3-4,9,16,20H,5-8,10-11H2,1-2H3;1,3-4,7,11H,2,5-6H2;2H,1H3
InChIKeyZUPQTBKQWIFRIH-UHFFFAOYSA-N
XLogP9.34
TPSA158.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.17
LogP ≤ 59.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde with MolForge

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Related Compounds

US9682968, Example-21a
CID 117822706
US9682968, Example-17-8
CID 90467897
US9682968, Example-17-26
CID 121362574
US9682968, Example-17-28
CID 90466449
US9682968, Example-17-25
CID 90466595
US9682968, Example-17-11
CID 90467896
Iptacopan metabolite M2
CID 90467898
US9682968, Example-17-10
CID 117822785
US9682968, Example-21b
CID 117822787
2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;methanesulfonate;methanesulfonic acid
CID 44379897
US9809574, Example 577
CID 121453473
US9809574, Example 631
CID 121453559

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde?
The IUPAC name of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde (CID 171840565) is 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde.
What is the SMILES notation for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde?
The canonical SMILES for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde is CO.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1.COc1cc(C2CN(CCC(F)(F)F)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)ccc1C(=O)O.O=Cc1cccc2c1NCCC2.
What is the InChIKey of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde?
The InChIKey is ZUPQTBKQWIFRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4.C17H23F2N3O.C10H11NO.CH4O/c1-16-12-22(35-2)20(18-6-8-30-24(16)18)14-32-11-10-31(9-7-26(27,28)29)15-21(32)17-4-5-19(25(33)34)23(13-17)36-3;1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;12-7-9-4-1-3-8-5-2-6-11-10(8)9;1-2/h4-6,8,12-13,21,30H,7,9-11,14-15H2,1-3H3,(H,33,34);3-4,9,16,20H,5-8,10-11H2,1-2H3;1,3-4,7,11H,2,5-6H2;2H,1H3.
What are the key properties of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde?
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde has a molecular weight of 1022.17 g/mol, XLogP of 9.34, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde is sourced from PubChem (CID 171840565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).