4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid

C18H22BrN3O4 — CID 170350346

IUPAC4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)c3ccn(C(=O)O)c23)CC1
InChIInChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(25)21-10-8-20(9-11-21)14-5-4-13(19)12-6-7-22(15(12)14)16(23)24/h4-7H,8-11H2,1-3H3,(H,23,24)
InChIKeyNSCYADAIVQBACA-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.99
Rot. Bonds1

About 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid

4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid (PubChem CID 170350346) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid
PubChem CID170350346
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Name4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)c3ccn(C(=O)O)c23)CC1
InChIInChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(25)21-10-8-20(9-11-21)14-5-4-13(19)12-6-7-22(15(12)14)16(23)24/h4-7H,8-11H2,1-3H3,(H,23,24)
InChIKeyNSCYADAIVQBACA-UHFFFAOYSA-N
XLogP3.99
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate
CID 163231177
tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate
CID 167500669
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 3-benzyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylate
CID 68585750
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
CID 163231147
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid?
The IUPAC name of 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid (CID 170350346) is 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid.
What is the SMILES notation for 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid?
The canonical SMILES for 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)c3ccn(C(=O)O)c23)CC1.
What is the InChIKey of 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid?
The InChIKey is NSCYADAIVQBACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(25)21-10-8-20(9-11-21)14-5-4-13(19)12-6-7-22(15(12)14)16(23)24/h4-7H,8-11H2,1-3H3,(H,23,24).
What are the key properties of 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid?
4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid has a molecular weight of 424.30 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid is sourced from PubChem (CID 170350346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).