tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate

C22H30BrN3O4 — CID 58512152

IUPACtert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCc2c(c3ccc(Br)nc3n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H30BrN3O4/c1-20(2,3)29-18(27)25-22(7)11-10-15-14(12-22)13-8-9-16(23)24-17(13)26(15)19(28)30-21(4,5)6/h8-9H,10-12H2,1-7H3,(H,25,27)
InChIKeyBNMVGWPVLUYYNU-UHFFFAOYSA-N
MW480.40 g/mol
LogP5.35
Rot. Bonds1

About tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate

tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate (PubChem CID 58512152) has the molecular formula C22H30BrN3O4 and a molecular weight of 480.40 g/mol. Its IUPAC name is tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate
PubChem CID58512152
Molecular FormulaC22H30BrN3O4
Molecular Weight480.40 g/mol
Exact Mass479.14
IUPAC Nametert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCc2c(c3ccc(Br)nc3n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H30BrN3O4/c1-20(2,3)29-18(27)25-22(7)11-10-15-14(12-22)13-8-9-16(23)24-17(13)26(15)19(28)30-21(4,5)6/h8-9H,10-12H2,1-7H3,(H,25,27)
InChIKeyBNMVGWPVLUYYNU-UHFFFAOYSA-N
XLogP5.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate with MolForge

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Related Compounds

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CID 177018509
tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
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tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
(3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
CID 98073878
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 155796581
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate (CID 58512152) is tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate is CC1(NC(=O)OC(C)(C)C)CCc2c(c3ccc(Br)nc3n2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate?
The InChIKey is BNMVGWPVLUYYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O4/c1-20(2,3)29-18(27)25-22(7)11-10-15-14(12-22)13-8-9-16(23)24-17(13)26(15)19(28)30-21(4,5)6/h8-9H,10-12H2,1-7H3,(H,25,27).
What are the key properties of tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate?
tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate has a molecular weight of 480.40 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate is sourced from PubChem (CID 58512152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).