tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

C26H29N3O5 — CID 138733760

IUPACtert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c(C(C)=O)c1C
InChIInChI=1S/C26H29N3O5/c1-7-33-24(31)20-14-21-18(9-12-28(21)22(15(20)2)16(3)30)17-8-11-27-23-19(17)10-13-29(23)25(32)34-26(4,5)6/h8-9,11-12,14H,7,10,13H2,1-6H3
InChIKeyZXJSFDZMEHYGDV-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.99
Rot. Bonds4

About tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 138733760) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID138733760
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c(C(C)=O)c1C
InChIInChI=1S/C26H29N3O5/c1-7-33-24(31)20-14-21-18(9-12-28(21)22(15(20)2)16(3)30)17-8-11-27-23-19(17)10-13-29(23)25(32)34-26(4,5)6/h8-9,11-12,14H,7,10,13H2,1-6H3
InChIKeyZXJSFDZMEHYGDV-UHFFFAOYSA-N
XLogP4.99
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (CID 138733760) is tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is CCOC(=O)c1cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c(C(C)=O)c1C.
What is the InChIKey of tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is ZXJSFDZMEHYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-7-33-24(31)20-14-21-18(9-12-28(21)22(15(20)2)16(3)30)17-8-11-27-23-19(17)10-13-29(23)25(32)34-26(4,5)6/h8-9,11-12,14H,7,10,13H2,1-6H3.
What are the key properties of tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 138733760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).