2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate

C66H72BBrClN7O10 — CID 167575765

IUPAC2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate
SMILESC.C.C.COC(=O)c1ccc2c(Br)c[nH]c2c1.COC(=O)c1ccc2c(c1)CC=C2B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc2c(c1)CC=C2c1nccc(C)n1.Cc1ccnc(C2=CCc3cc(C(=O)O)ccc32)n1.Cc1ccnc(Cl)n1
InChIInChI=1S/C17H21BO4.C16H14N2O2.C15H12N2O2.C10H8BrNO2.C5H5ClN2.3CH4/c1-16(2)17(3,4)22-18(21-16)14-9-7-11-10-12(15(19)20-5)6-8-13(11)14;1-10-7-8-17-15(18-10)14-6-3-11-9-12(16(19)20-2)4-5-13(11)14;1-9-6-7-16-14(17-9)13-5-2-10-8-11(15(18)19)3-4-12(10)13;1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6;1-4-2-3-7-5(6)8-4;;;/h6,8-10H,7H2,1-5H3;4-9H,3H2,1-2H3;3-8H,2H2,1H3,(H,18,19);2-5,12H,1H3;2-3H,1H3;3*1H4
InChIKeyGMWORTRWNAOERE-UHFFFAOYSA-N
MW1249.51 g/mol
LogP14.14
Rot. Bonds7

About 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate

2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate (PubChem CID 167575765) has the molecular formula C66H72BBrClN7O10 and a molecular weight of 1249.51 g/mol. Its IUPAC name is 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate.

Molecular Properties

Compound Name2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate
PubChem CID167575765
Molecular FormulaC66H72BBrClN7O10
Molecular Weight1249.51 g/mol
Exact Mass1247.43
IUPAC Name2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate
SMILESC.C.C.COC(=O)c1ccc2c(Br)c[nH]c2c1.COC(=O)c1ccc2c(c1)CC=C2B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc2c(c1)CC=C2c1nccc(C)n1.Cc1ccnc(C2=CCc3cc(C(=O)O)ccc32)n1.Cc1ccnc(Cl)n1
InChIInChI=1S/C17H21BO4.C16H14N2O2.C15H12N2O2.C10H8BrNO2.C5H5ClN2.3CH4/c1-16(2)17(3,4)22-18(21-16)14-9-7-11-10-12(15(19)20-5)6-8-13(11)14;1-10-7-8-17-15(18-10)14-6-3-11-9-12(16(19)20-2)4-5-13(11)14;1-9-6-7-16-14(17-9)13-5-2-10-8-11(15(18)19)3-4-12(10)13;1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6;1-4-2-3-7-5(6)8-4;;;/h6,8-10H,7H2,1-5H3;4-9H,3H2,1-2H3;3-8H,2H2,1H3,(H,18,19);2-5,12H,1H3;2-3H,1H3;3*1H4
InChIKeyGMWORTRWNAOERE-UHFFFAOYSA-N
XLogP14.14
TPSA227.79 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.51
LogP ≤ 514.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3-bromophenyl)methyl-(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 89717932
sodium;3-bromoprop-1-ene;3-bromopyridin-4-amine;tert-butyl N-(3-bromo-4-pyridinyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;3-cyclohexyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-3-pyridinyl]-1-prop-2-enylindole-6-carboxylic acid;(10Z)-20-cyclohexyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,13-triazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2(7),3,5,10,14(19),15,17-octaene-16-carboxylic acid;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;hydroxide
CID 157297781
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 157315211
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 158757629
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 158975879
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 159993516
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 160830861
1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 162045465
3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxamide;3-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylic acid;tert-butyl N-(5,6-dichloropyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;methyl 3-bromo-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 3-(5-chloro-6-methylpyrimidin-4-yl)-1-methyl-7-(2-methylpropyl)indole-6-carboxylate;methyl 1-methyl-7-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate
CID 162101607

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate?
The IUPAC name of 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate (CID 167575765) is 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate.
What is the SMILES notation for 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate?
The canonical SMILES for 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate is C.C.C.COC(=O)c1ccc2c(Br)c[nH]c2c1.COC(=O)c1ccc2c(c1)CC=C2B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc2c(c1)CC=C2c1nccc(C)n1.Cc1ccnc(C2=CCc3cc(C(=O)O)ccc32)n1.Cc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate?
The InChIKey is GMWORTRWNAOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO4.C16H14N2O2.C15H12N2O2.C10H8BrNO2.C5H5ClN2.3CH4/c1-16(2)17(3,4)22-18(21-16)14-9-7-11-10-12(15(19)20-5)6-8-13(11)14;1-10-7-8-17-15(18-10)14-6-3-11-9-12(16(19)20-2)4-5-13(11)14;1-9-6-7-16-14(17-9)13-5-2-10-8-11(15(18)19)3-4-12(10)13;1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6;1-4-2-3-7-5(6)8-4;;;/h6,8-10H,7H2,1-5H3;4-9H,3H2,1-2H3;3-8H,2H2,1H3,(H,18,19);2-5,12H,1H3;2-3H,1H3;3*1H4.
What are the key properties of 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate?
2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate has a molecular weight of 1249.51 g/mol, XLogP of 14.14, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylpyrimidine;methane;methyl 3-bromo-1H-indole-6-carboxylate;methyl 1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylate;1-(4-methylpyrimidin-2-yl)-3H-indene-5-carboxylic acid;methyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indene-5-carboxylate is sourced from PubChem (CID 167575765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).