2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C33H43F6N5O8 — CID 73015214

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)CCCCCC(NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(CN2CCOCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H41N5O4.2C2HF3O2/c1-4-22(35)8-6-5-7-9-27(29-30-18-21(32-29)19-34-12-14-38-15-13-34)33-28(36)17-24-20(2)31-26-11-10-23(37-3)16-25(24)26;2*3-2(4,5)1(6)7/h10-11,16,18,27,31H,4-9,12-15,17,19H2,1-3H3,(H,30,32)(H,33,36);2*(H,6,7)
InChIKeyGRWAYUXCNBRHDM-UHFFFAOYSA-N
MW751.72 g/mol
LogP5.64
Rot. Bonds14

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 73015214) has the molecular formula C33H43F6N5O8 and a molecular weight of 751.72 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID73015214
Molecular FormulaC33H43F6N5O8
Molecular Weight751.72 g/mol
Exact Mass751.30
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)CCCCCC(NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(CN2CCOCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H41N5O4.2C2HF3O2/c1-4-22(35)8-6-5-7-9-27(29-30-18-21(32-29)19-34-12-14-38-15-13-34)33-28(36)17-24-20(2)31-26-11-10-23(37-3)16-25(24)26;2*3-2(4,5)1(6)7/h10-11,16,18,27,31H,4-9,12-15,17,19H2,1-3H3,(H,30,32)(H,33,36);2*(H,6,7)
InChIKeyGRWAYUXCNBRHDM-UHFFFAOYSA-N
XLogP5.64
TPSA186.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.72
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 73015214) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CCC(=O)CCCCCC(NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(CN2CCOCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GRWAYUXCNBRHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4.2C2HF3O2/c1-4-22(35)8-6-5-7-9-27(29-30-18-21(32-29)19-34-12-14-38-15-13-34)33-28(36)17-24-20(2)31-26-11-10-23(37-3)16-25(24)26;2*3-2(4,5)1(6)7/h10-11,16,18,27,31H,4-9,12-15,17,19H2,1-3H3,(H,30,32)(H,33,36);2*(H,6,7).
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 751.72 g/mol, XLogP of 5.64, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 73015214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).