2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate

C18H22ClN3O4 — CID 87862949

IUPAC2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OCC(C)C)c2c(Cl)ncc(C(=O)N3CCOCC3)c12
InChIInChI=1S/C18H22ClN3O4/c1-11(2)10-26-18(24)22-9-12(3)14-13(8-20-16(19)15(14)22)17(23)21-4-6-25-7-5-21/h8-9,11H,4-7,10H2,1-3H3
InChIKeyTVSCAZCHSADNQJ-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.11
Rot. Bonds3

About 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate

2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 87862949) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID87862949
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OCC(C)C)c2c(Cl)ncc(C(=O)N3CCOCC3)c12
InChIInChI=1S/C18H22ClN3O4/c1-11(2)10-26-18(24)22-9-12(3)14-13(8-20-16(19)15(14)22)17(23)21-4-6-25-7-5-21/h8-9,11H,4-7,10H2,1-3H3
InChIKeyTVSCAZCHSADNQJ-UHFFFAOYSA-N
XLogP3.11
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-propan-2-ylpyrimidin-5-yl)-morpholin-4-ylmethanone
CID 100752745
(3-methoxy-1-methylpyrazol-4-yl)-morpholin-4-ylmethanone
CID 16925251
(3-methyl-7-phenoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-morpholin-4-ylmethanone
CID 69327327
[1-(3-chloro-N-methylanilino)-3-methylpyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone
CID 68866066
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
2-methylpropyl 4-(pyrazine-2-carbonyl)piperazine-1-carboxylate
CID 108569986
N-[4-(2-methylpropoxy)phenyl]-2-[4-(morpholine-4-carbonyl)anilino]acetamide
CID 54832218
2-methylpropyl N-(3,4-dichlorobenzoyl)morpholine-4-carboximidate
CID 4555643
2-methylpropyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 24518178
2-methylpropyl 2-(2-methoxy-2-oxoethyl)morpholine-4-carboxylate
CID 113330714
2-(3-methyl-4-propan-2-ylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 35326706
(3-ethyl-7-phenoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-morpholin-4-ylmethanone
CID 71218489

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate (CID 87862949) is 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate is Cc1cn(C(=O)OCC(C)C)c2c(Cl)ncc(C(=O)N3CCOCC3)c12.
What is the InChIKey of 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is TVSCAZCHSADNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-11(2)10-26-18(24)22-9-12(3)14-13(8-20-16(19)15(14)22)17(23)21-4-6-25-7-5-21/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate?
2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7-chloro-3-methyl-4-(morpholine-4-carbonyl)pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 87862949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).