methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane

C47H48BrFN6O4 — CID 144618921

IUPACmethyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane
SMILESCCC.COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C.COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(Br)cn2C
InChIInChI=1S/C25H22FN3O2.C19H18BrN3O2.C3H8/c1-29-14-22(16-5-7-18(26)8-6-16)20-12-19(9-10-23(20)29)28-24-21(25(30)31-2)11-17(13-27-24)15-3-4-15;1-23-10-16(20)14-8-13(5-6-17(14)23)22-18-15(19(24)25-2)7-12(9-21-18)11-3-4-11;1-3-2/h5-15H,3-4H2,1-2H3,(H,27,28);5-11H,3-4H2,1-2H3,(H,21,22);3H2,1-2H3
InChIKeyGBKZFAHECDEQRI-UHFFFAOYSA-N
MW859.84 g/mol
LogP11.95
Rot. Bonds9

About methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane

methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane (PubChem CID 144618921) has the molecular formula C47H48BrFN6O4 and a molecular weight of 859.84 g/mol. Its IUPAC name is methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane
PubChem CID144618921
Molecular FormulaC47H48BrFN6O4
Molecular Weight859.84 g/mol
Exact Mass858.29
IUPAC Namemethyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane
SMILESCCC.COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C.COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(Br)cn2C
InChIInChI=1S/C25H22FN3O2.C19H18BrN3O2.C3H8/c1-29-14-22(16-5-7-18(26)8-6-16)20-12-19(9-10-23(20)29)28-24-21(25(30)31-2)11-17(13-27-24)15-3-4-15;1-23-10-16(20)14-8-13(5-6-17(14)23)22-18-15(19(24)25-2)7-12(9-21-18)11-3-4-11;1-3-2/h5-15H,3-4H2,1-2H3,(H,27,28);5-11H,3-4H2,1-2H3,(H,21,22);3H2,1-2H3
InChIKeyGBKZFAHECDEQRI-UHFFFAOYSA-N
XLogP11.95
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.84
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane?
The IUPAC name of methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane (CID 144618921) is methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane.
What is the SMILES notation for methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane?
The canonical SMILES for methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane is CCC.COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C.COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(Br)cn2C.
What is the InChIKey of methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane?
The InChIKey is GBKZFAHECDEQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2.C19H18BrN3O2.C3H8/c1-29-14-22(16-5-7-18(26)8-6-16)20-12-19(9-10-23(20)29)28-24-21(25(30)31-2)11-17(13-27-24)15-3-4-15;1-23-10-16(20)14-8-13(5-6-17(14)23)22-18-15(19(24)25-2)7-12(9-21-18)11-3-4-11;1-3-2/h5-15H,3-4H2,1-2H3,(H,27,28);5-11H,3-4H2,1-2H3,(H,21,22);3H2,1-2H3.
What are the key properties of methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane?
methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane has a molecular weight of 859.84 g/mol, XLogP of 11.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate;propane is sourced from PubChem (CID 144618921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).