methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate

C46H42BrFN6O4 — CID 163729871

IUPACmethyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(Br)c(CCC1CC1c1cnc(Nc3ccc4c(c3)c(-c3ccc(F)cc3)cn4C)c(C(=O)OC)c1)n2C
InChIInChI=1S/C46H42BrFN6O4/c1-53-24-38(26-7-10-30(48)11-8-26)34-20-31(12-15-39(34)53)51-44-37(46(56)58-4)19-29(23-50-44)33-17-27(33)9-14-41-42(47)35-21-32(13-16-40(35)54(41)2)52-43-36(45(55)57-3)18-28(22-49-43)25-5-6-25/h7-8,10-13,15-16,18-25,27,33H,5-6,9,14,17H2,1-4H3,(H,49,52)(H,50,51)
InChIKeyKYRWKCTWCXBFIC-UHFFFAOYSA-N
MW841.78 g/mol
LogP10.70
Rot. Bonds12

About methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 163729871) has the molecular formula C46H42BrFN6O4 and a molecular weight of 841.78 g/mol. Its IUPAC name is methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate
PubChem CID163729871
Molecular FormulaC46H42BrFN6O4
Molecular Weight841.78 g/mol
Exact Mass840.24
IUPAC Namemethyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(Br)c(CCC1CC1c1cnc(Nc3ccc4c(c3)c(-c3ccc(F)cc3)cn4C)c(C(=O)OC)c1)n2C
InChIInChI=1S/C46H42BrFN6O4/c1-53-24-38(26-7-10-30(48)11-8-26)34-20-31(12-15-39(34)53)51-44-37(46(56)58-4)19-29(23-50-44)33-17-27(33)9-14-41-42(47)35-21-32(13-16-40(35)54(41)2)52-43-36(45(55)57-3)18-28(22-49-43)25-5-6-25/h7-8,10-13,15-16,18-25,27,33H,5-6,9,14,17H2,1-4H3,(H,49,52)(H,50,51)
InChIKeyKYRWKCTWCXBFIC-UHFFFAOYSA-N
XLogP10.70
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.78
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-cyclopropyl-2-(2,2,2-trifluoro-N-(1-(4-fluorobenzyl)-1H-indol-5-yl)acetamido)nicotinate
CID 90152523
methyl 5-cyclopropyl-2-((1-(3-fluorophenyl)-1H-indol-5-yl)amino)nicotinate
CID 90152647
methyl 5-cyclopropyl-2-(2,2,2-trifluoro-N-(1-(3-fluorobenzyl)-1H-indol-5-yl)acetamido)nicotinate
CID 90152648
5-cyclopropyl-2-((1-(4-fluorobenzyl)-1H-indol-5-yl)amino)nicotinic acid
CID 90152649
5-Cyclopropyl-2-[[7-(3-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152727
Methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
CID 90152867
5-Cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152871
methyl 5-cyclopropyl-2-((3-(2-fluorophenyl)-1-methyl-1H-indol-5-yl)amino)nicotinate
CID 90152874
Methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylate
CID 90152890
methyl 5-cyclopropyl-2-((1-(4-fluorophenyl)-1H-indol-5-yl)amino)nicotinate
CID 90152941
5-Cyclopropyl-2-[[7-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid
CID 90153019
5-Cyclopropyl-2-[[1-[(3,5-difluorophenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90153023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate (CID 163729871) is methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Nc1ccc2c(c1)c(Br)c(CCC1CC1c1cnc(Nc3ccc4c(c3)c(-c3ccc(F)cc3)cn4C)c(C(=O)OC)c1)n2C.
What is the InChIKey of methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is KYRWKCTWCXBFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42BrFN6O4/c1-53-24-38(26-7-10-30(48)11-8-26)34-20-31(12-15-39(34)53)51-44-37(46(56)58-4)19-29(23-50-44)33-17-27(33)9-14-41-42(47)35-21-32(13-16-40(35)54(41)2)52-43-36(45(55)57-3)18-28(22-49-43)25-5-6-25/h7-8,10-13,15-16,18-25,27,33H,5-6,9,14,17H2,1-4H3,(H,49,52)(H,50,51).
What are the key properties of methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 841.78 g/mol, XLogP of 10.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 163729871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).