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

C48H53F3N4O4 — CID 161344434

IUPACbutyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O2.C22H24N2O2/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;1-2-3-10-26-22(25)19-13-18(16-5-6-16)14-24-21(19)12-15-4-7-20-17(11-15)8-9-23-20/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3;4,7-9,11,13-14,16,23H,2-3,5-6,10,12H2,1H3
InChIKeyVNCKHVVCZHERMF-UHFFFAOYSA-N
MW806.97 g/mol
LogP11.79
Rot. Bonds17

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

butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate (PubChem CID 161344434) has the molecular formula C48H53F3N4O4 and a molecular weight of 806.97 g/mol. Its IUPAC name is butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
PubChem CID161344434
Molecular FormulaC48H53F3N4O4
Molecular Weight806.97 g/mol
Exact Mass806.40
IUPAC Namebutyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O2.C22H24N2O2/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;1-2-3-10-26-22(25)19-13-18(16-5-6-16)14-24-21(19)12-15-4-7-20-17(11-15)8-9-23-20/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3;4,7-9,11,13-14,16,23H,2-3,5-6,10,12H2,1H3
InChIKeyVNCKHVVCZHERMF-UHFFFAOYSA-N
XLogP11.79
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.97
LogP ≤ 511.79
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-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
CID 19936446
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
CID 12137276
methyl 3-[1-[2-hydroxy-1-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxylate
CID 44448948
methyl 2,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
CID 134151997
methyl 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 166631687
methyl 3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylate
CID 137656606
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate
CID 118644629
methyl 5-[2-(aminomethyl)-1H-indol-5-yl]pyridine-3-carboxylate
CID 134330512
ethyl 3-[(5-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-5-carboxylate
CID 16749195
[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57401394
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
methyl 2-[2-(2-aminoethoxy)ethyl]-11-methyl-6H-pyrido[4,3-b]carbazol-2-ium-5-carboxylate chloride
CID 90682271

Frequently Asked Questions

What is the IUPAC name of butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate (CID 161344434) is butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate is CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1.
What is the InChIKey of butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
The InChIKey is VNCKHVVCZHERMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2.C22H24N2O2/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;1-2-3-10-26-22(25)19-13-18(16-5-6-16)14-24-21(19)12-15-4-7-20-17(11-15)8-9-23-20/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3;4,7-9,11,13-14,16,23H,2-3,5-6,10,12H2,1H3.
What are the key properties of butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate has a molecular weight of 806.97 g/mol, XLogP of 11.79, 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-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 161344434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).