tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate

C18H22ClN3O3 — CID 87606195

IUPACtert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2c(Cl)ncc(C(=O)N(C)C3CC3)c12
InChIInChI=1S/C18H22ClN3O3/c1-10-9-22(17(24)25-18(2,3)4)14-13(10)12(8-20-15(14)19)16(23)21(5)11-6-7-11/h8-9,11H,6-7H2,1-5H3
InChIKeyQFRIXPACAHQDNA-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 87606195) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID87606195
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nametert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2c(Cl)ncc(C(=O)N(C)C3CC3)c12
InChIInChI=1S/C18H22ClN3O3/c1-10-9-22(17(24)25-18(2,3)4)14-13(10)12(8-20-15(14)19)16(23)21(5)11-6-7-11/h8-9,11H,6-7H2,1-5H3
InChIKeyQFRIXPACAHQDNA-UHFFFAOYSA-N
XLogP4.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 87862949
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl 4-[[1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]-methylamino]piperidine-1-carboxylate
CID 60547590
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
CID 169209538
tert-butyl 5-chloro-3-methyl-7-(oxan-4-yl)indole-1-carboxylate;ethane
CID 142523997
5-bromo-6-chloro-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 130550487
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87137572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate (CID 87606195) is tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2c(Cl)ncc(C(=O)N(C)C3CC3)c12.
What is the InChIKey of tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is QFRIXPACAHQDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-10-9-22(17(24)25-18(2,3)4)14-13(10)12(8-20-15(14)19)16(23)21(5)11-6-7-11/h8-9,11H,6-7H2,1-5H3.
What are the key properties of tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 87606195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).