tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide

C40H38BrN5O3 — CID 159035653

IUPACtert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2[nH]1
InChIInChI=1S/C20H20BrNO2.C20H18N4O/c1-13-7-5-6-8-16(13)18-11-14-9-10-15(21)12-17(14)22(18)19(23)24-20(2,3)4;1-13-5-3-4-6-16(13)18-11-14-7-8-15(12-17(14)23-18)22-20(25)19-9-10-21-24(19)2/h5-12H,1-4H3;3-12,23H,1-2H3,(H,22,25)
InChIKeyJVKUGJKYSOBSSA-UHFFFAOYSA-N
MW716.68 g/mol
LogP10.29
Rot. Bonds4

About tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide

tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide (PubChem CID 159035653) has the molecular formula C40H38BrN5O3 and a molecular weight of 716.68 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
PubChem CID159035653
Molecular FormulaC40H38BrN5O3
Molecular Weight716.68 g/mol
Exact Mass715.22
IUPAC Nametert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2[nH]1
InChIInChI=1S/C20H20BrNO2.C20H18N4O/c1-13-7-5-6-8-16(13)18-11-14-9-10-15(21)12-17(14)22(18)19(23)24-20(2,3)4;1-13-5-3-4-6-16(13)18-11-14-7-8-15(12-17(14)23-18)22-20(25)19-9-10-21-24(19)2/h5-12H,1-4H3;3-12,23H,1-2H3,(H,22,25)
InChIKeyJVKUGJKYSOBSSA-UHFFFAOYSA-N
XLogP10.29
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylic acid
CID 135313175
Tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate
CID 146306570
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
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
2-(2-methylphenyl)-1H-indol-6-amine;N-[2-(2-methylphenyl)-1H-indol-6-yl]-1H-pyrazole-5-carboxamide
CID 159286132
6-bromo-N-[1-(2-methoxyethyl)indazol-6-yl]-1H-indole-2-carboxamide
CID 71884808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
The IUPAC name of 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) is tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide.
What is the SMILES notation for tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
The canonical SMILES for tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide is Cc1ccccc1-c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2[nH]1.
What is the InChIKey of tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
The InChIKey is JVKUGJKYSOBSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2.C20H18N4O/c1-13-7-5-6-8-16(13)18-11-14-9-10-15(21)12-17(14)22(18)19(23)24-20(2,3)4;1-13-5-3-4-6-16(13)18-11-14-7-8-15(12-17(14)23-18)22-20(25)19-9-10-21-24(19)2/h5-12H,1-4H3;3-12,23H,1-2H3,(H,22,25).
What are the key properties of tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide?
tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide has a molecular weight of 716.68 g/mol, XLogP of 10.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-(2-methylphenyl)indole-1-carboxylate;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 159035653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).