butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid

C48H50F6N4O4 — CID 158158924

IUPACbutyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O2.C22H21F3N2O2/c1-2-3-13-33-25(32)22-16-21(19-6-7-19)17-30-23(22)15-18-5-8-24-20(14-18)9-12-31(24)11-4-10-26(27,28)29;23-22(24,25)7-1-8-27-9-6-16-10-14(2-5-20(16)27)11-19-18(21(28)29)12-17(13-26-19)15-3-4-15/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3;2,5-6,9-10,12-13,15H,1,3-4,7-8,11H2,(H,28,29)
InChIKeyFWALHDTVQCOACN-UHFFFAOYSA-N
MW860.94 g/mol
LogP12.35
Rot. Bonds17

About butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid

butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 158158924) has the molecular formula C48H50F6N4O4 and a molecular weight of 860.94 g/mol. Its IUPAC name is butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebutyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
PubChem CID158158924
Molecular FormulaC48H50F6N4O4
Molecular Weight860.94 g/mol
Exact Mass860.37
IUPAC Namebutyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O2.C22H21F3N2O2/c1-2-3-13-33-25(32)22-16-21(19-6-7-19)17-30-23(22)15-18-5-8-24-20(14-18)9-12-31(24)11-4-10-26(27,28)29;23-22(24,25)7-1-8-27-9-6-16-10-14(2-5-20(16)27)11-19-18(21(28)29)12-17(13-26-19)15-3-4-15/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3;2,5-6,9-10,12-13,15H,1,3-4,7-8,11H2,(H,28,29)
InChIKeyFWALHDTVQCOACN-UHFFFAOYSA-N
XLogP12.35
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.94
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Pyridin-4-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73355622
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CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
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3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
US10201546, Example 8
CID 118031252
CID 146000747
CID 146000747
3-[[6-[1-[[3-(Trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998762
2-Fluoro-5-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 10275229
2-methyl-5-[2-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
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Methyl 1-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indole-7-carboxylate
CID 57943253

Frequently Asked Questions

What is the IUPAC name of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid (CID 158158924) is butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid is CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1.
What is the InChIKey of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is FWALHDTVQCOACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2.C22H21F3N2O2/c1-2-3-13-33-25(32)22-16-21(19-6-7-19)17-30-23(22)15-18-5-8-24-20(14-18)9-12-31(24)11-4-10-26(27,28)29;23-22(24,25)7-1-8-27-9-6-16-10-14(2-5-20(16)27)11-19-18(21(28)29)12-17(13-26-19)15-3-4-15/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3;2,5-6,9-10,12-13,15H,1,3-4,7-8,11H2,(H,28,29).
What are the key properties of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid?
butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 860.94 g/mol, XLogP of 12.35, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158158924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).