tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide

C62H55BrCl3N9O6 — CID 158963113

IUPACtert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2Cl)cc2ccc(Br)cc21.Cn1nccc1C(=O)Nc1ccc2cc(-c3ccccc3Cl)[nH]c2c1.Cn1nccc1C(=O)Nc1ccc2cc(-c3ccccc3Cl)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C24H23ClN4O3.C19H17BrClNO2.C19H15ClN4O/c1-24(2,3)32-23(31)29-20-14-16(27-22(30)19-11-12-26-28(19)4)10-9-15(20)13-21(29)17-7-5-6-8-18(17)25;1-19(2,3)24-18(23)22-16-11-13(20)9-8-12(16)10-17(22)14-6-4-5-7-15(14)21;1-24-18(8-9-21-24)19(25)22-13-7-6-12-10-17(23-16(12)11-13)14-4-2-3-5-15(14)20/h5-14H,1-4H3,(H,27,30);4-11H,1-3H3;2-11,23H,1H3,(H,22,25)
InChIKeyJMWGXJWUUJVMLT-UHFFFAOYSA-N
MW1208.44 g/mol
LogP16.71
Rot. Bonds7

About tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide

tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 158963113) has the molecular formula C62H55BrCl3N9O6 and a molecular weight of 1208.44 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide
PubChem CID158963113
Molecular FormulaC62H55BrCl3N9O6
Molecular Weight1208.44 g/mol
Exact Mass1205.25
IUPAC Nametert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2Cl)cc2ccc(Br)cc21.Cn1nccc1C(=O)Nc1ccc2cc(-c3ccccc3Cl)[nH]c2c1.Cn1nccc1C(=O)Nc1ccc2cc(-c3ccccc3Cl)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C24H23ClN4O3.C19H17BrClNO2.C19H15ClN4O/c1-24(2,3)32-23(31)29-20-14-16(27-22(30)19-11-12-26-28(19)4)10-9-15(20)13-21(29)17-7-5-6-8-18(17)25;1-19(2,3)24-18(23)22-16-11-13(20)9-8-12(16)10-17(22)14-6-4-5-7-15(14)21;1-24-18(8-9-21-24)19(25)22-13-7-6-12-10-17(23-16(12)11-13)14-4-2-3-5-15(14)20/h5-14H,1-4H3,(H,27,30);4-11H,1-3H3;2-11,23H,1H3,(H,22,25)
InChIKeyJMWGXJWUUJVMLT-UHFFFAOYSA-N
XLogP16.71
TPSA172.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.44
LogP ≤ 516.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
CID 159035653
tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;N-[3-tert-butyl-2-(2-methylphenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide;tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
CID 159211967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide (CID 158963113) is tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide is CC(C)(C)OC(=O)n1c(-c2ccccc2Cl)cc2ccc(Br)cc21.Cn1nccc1C(=O)Nc1ccc2cc(-c3ccccc3Cl)[nH]c2c1.Cn1nccc1C(=O)Nc1ccc2cc(-c3ccccc3Cl)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is JMWGXJWUUJVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3.C19H17BrClNO2.C19H15ClN4O/c1-24(2,3)32-23(31)29-20-14-16(27-22(30)19-11-12-26-28(19)4)10-9-15(20)13-21(29)17-7-5-6-8-18(17)25;1-19(2,3)24-18(23)22-16-11-13(20)9-8-12(16)10-17(22)14-6-4-5-7-15(14)21;1-24-18(8-9-21-24)19(25)22-13-7-6-12-10-17(23-16(12)11-13)14-4-2-3-5-15(14)20/h5-14H,1-4H3,(H,27,30);4-11H,1-3H3;2-11,23H,1H3,(H,22,25).
What are the key properties of tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 1208.44 g/mol, XLogP of 16.71, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-(2-chlorophenyl)indole-1-carboxylate;tert-butyl 2-(2-chlorophenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate;N-[2-(2-chlorophenyl)-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158963113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).