tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate

C19H22N4O5 — CID 141337720

IUPACtert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cc(C(=O)NCCONO)ncc21
InChIInChI=1S/C19H22N4O5/c1-19(2,3)28-18(25)23-15-7-5-4-6-12(15)13-10-14(21-11-16(13)23)17(24)20-8-9-27-22-26/h4-7,10-11,22,26H,8-9H2,1-3H3,(H,20,24)
InChIKeyXTPSMTPVRNIQFD-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate

tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate (PubChem CID 141337720) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate
PubChem CID141337720
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Nametert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cc(C(=O)NCCONO)ncc21
InChIInChI=1S/C19H22N4O5/c1-19(2,3)28-18(25)23-15-7-5-4-6-12(15)13-10-14(21-11-16(13)23)17(24)20-8-9-27-22-26/h4-7,10-11,22,26H,8-9H2,1-3H3,(H,20,24)
InChIKeyXTPSMTPVRNIQFD-UHFFFAOYSA-N
XLogP2.61
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 78427442
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 46704091
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
9-[(4-fluorophenyl)methyl]-N-hydroxypyrido[3,4-b]indole-3-carboxamide
CID 3013459
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 141375007
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate (CID 141337720) is tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate is CC(C)(C)OC(=O)n1c2ccccc2c2cc(C(=O)NCCONO)ncc21.
What is the InChIKey of tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The InChIKey is XTPSMTPVRNIQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-19(2,3)28-18(25)23-15-7-5-4-6-12(15)13-10-14(21-11-16(13)23)17(24)20-8-9-27-22-26/h4-7,10-11,22,26H,8-9H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate?
tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 141337720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).