tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C21H23ClN2O4 — CID 146271375

IUPACtert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1cc(Cc2cn(C(=O)OC(C)(C)C)c3nc(Cl)ccc23)cc(OC)c1
InChIInChI=1S/C21H23ClN2O4/c1-21(2,3)28-20(25)24-12-14(17-6-7-18(22)23-19(17)24)8-13-9-15(26-4)11-16(10-13)27-5/h6-7,9-12H,8H2,1-5H3
InChIKeyREHPSLBFSSJOMO-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 146271375) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID146271375
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Nametert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1cc(Cc2cn(C(=O)OC(C)(C)C)c3nc(Cl)ccc23)cc(OC)c1
InChIInChI=1S/C21H23ClN2O4/c1-21(2,3)28-20(25)24-12-14(17-6-7-18(22)23-19(17)24)8-13-9-15(26-4)11-16(10-13)27-5/h6-7,9-12H,8H2,1-5H3
InChIKeyREHPSLBFSSJOMO-UHFFFAOYSA-N
XLogP5.08
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.08
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

tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
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CID 11719273
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 159571876
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 146271375) is tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is COc1cc(Cc2cn(C(=O)OC(C)(C)C)c3nc(Cl)ccc23)cc(OC)c1.
What is the InChIKey of tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is REHPSLBFSSJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-21(2,3)28-20(25)24-12-14(17-6-7-18(22)23-19(17)24)8-13-9-15(26-4)11-16(10-13)27-5/h6-7,9-12H,8H2,1-5H3.
What are the key properties of tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 146271375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).