1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

C45H39F3N4O4 — CID 160998674

IUPAC1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C26H21F3N2O3.C19H18N2O/c27-26(28,29)34-21-3-1-2-17(11-21)15-31-9-8-19-10-16(4-7-24(19)31)12-23-22(25(32)33)13-20(14-30-23)18-5-6-18;1-12(22)17-10-16(14-3-4-14)11-21-19(17)9-13-2-5-18-15(8-13)6-7-20-18/h1-4,7-11,13-14,18H,5-6,12,15H2,(H,32,33);2,5-8,10-11,14,20H,3-4,9H2,1H3
InChIKeyTVORXPUEFXPLRG-UHFFFAOYSA-N
MW756.83 g/mol
LogP10.38
Rot. Bonds11

About 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 160998674) has the molecular formula C45H39F3N4O4 and a molecular weight of 756.83 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
PubChem CID160998674
Molecular FormulaC45H39F3N4O4
Molecular Weight756.83 g/mol
Exact Mass756.29
IUPAC Name1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C26H21F3N2O3.C19H18N2O/c27-26(28,29)34-21-3-1-2-17(11-21)15-31-9-8-19-10-16(4-7-24(19)31)12-23-22(25(32)33)13-20(14-30-23)18-5-6-18;1-12(22)17-10-16(14-3-4-14)11-21-19(17)9-13-2-5-18-15(8-13)6-7-20-18/h1-4,7-11,13-14,18H,5-6,12,15H2,(H,32,33);2,5-8,10-11,14,20H,3-4,9H2,1H3
InChIKeyTVORXPUEFXPLRG-UHFFFAOYSA-N
XLogP10.38
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.83
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]pyridine-3-carboxylic acid
CID 141522689
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682158
3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(5-methoxy-1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
CID 166629312
3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682159
3-[[6-[1-[[3-(Trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155531583
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;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 15156597
3-[5-(trifluoromethoxy)-1H-indol-3-yl]-1H-indole-5-carboxylic acid
CID 15949030
(5-Methoxy-1h-indol-3-yl)(6-methoxy-2-(3-(trifluoromethyl)benzyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indol-1-yl)methanone
CID 172407666
3-[[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 44374024
[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 21842946
2,2,2-Trifluoro-1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone
CID 58967703
3-[[[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]amino]methyl]-1H-indole-7-carboxylic acid
CID 59192647

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (CID 160998674) is 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is CC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is TVORXPUEFXPLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3.C19H18N2O/c27-26(28,29)34-21-3-1-2-17(11-21)15-31-9-8-19-10-16(4-7-24(19)31)12-23-22(25(32)33)13-20(14-30-23)18-5-6-18;1-12(22)17-10-16(14-3-4-14)11-21-19(17)9-13-2-5-18-15(8-13)6-7-20-18/h1-4,7-11,13-14,18H,5-6,12,15H2,(H,32,33);2,5-8,10-11,14,20H,3-4,9H2,1H3.
What are the key properties of 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 756.83 g/mol, XLogP of 10.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 160998674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).