tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate

C17H23ClN4O3 — CID 163363069

IUPACtert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate
SMILESCCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1cnc2[nH]ccc2c1Cl
InChIInChI=1S/C17H23ClN4O3/c1-6-10(2)22(21-16(24)25-17(3,4)5)15(23)12-9-20-14-11(13(12)18)7-8-19-14/h7-10H,6H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyWLWJMZLHAUKLNY-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate

tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate (PubChem CID 163363069) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate
PubChem CID163363069
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Nametert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate
SMILESCCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1cnc2[nH]ccc2c1Cl
InChIInChI=1S/C17H23ClN4O3/c1-6-10(2)22(21-16(24)25-17(3,4)5)15(23)12-9-20-14-11(13(12)18)7-8-19-14/h7-10H,6H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyWLWJMZLHAUKLNY-UHFFFAOYSA-N
XLogP3.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
CID 163363121
4-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278444
ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
CID 167022503
tert-butyl N-[[6-[butan-2-yl(methyl)amino]-3-pyridinyl]methyl]carbamate
CID 174275722
methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 68765218
3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride
CID 158047209
4-ethoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 121267960
methyl 4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 69408707
tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169467631
tert-butyl N-(4-chloro-1H-indol-7-yl)carbamate
CID 155193678
4-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 126970622
tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate (CID 163363069) is tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate is CCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1cnc2[nH]ccc2c1Cl.
What is the InChIKey of tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate?
The InChIKey is WLWJMZLHAUKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-6-10(2)22(21-16(24)25-17(3,4)5)15(23)12-9-20-14-11(13(12)18)7-8-19-14/h7-10H,6H2,1-5H3,(H,19,20)(H,21,24).
What are the key properties of tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate?
tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate has a molecular weight of 366.85 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[butan-2-yl-(4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]carbamate is sourced from PubChem (CID 163363069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).