methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H37N5O3 — CID 26137941

IUPACmethyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCN1CCC(Nc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)CC1
InChIInChI=1S/C28H37N5O3/c1-5-32-13-11-21(12-14-32)30-22-16-23-25(31-24(34)15-20-9-7-6-8-10-20)26(28(35)36-4)33(18-19(2)3)27(23)29-17-22/h6-10,16-17,19,21,30H,5,11-15,18H2,1-4H3,(H,31,34)
InChIKeySSJRBUGEURKVIT-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.56
Rot. Bonds9

About methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26137941) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26137941
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Namemethyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCN1CCC(Nc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)CC1
InChIInChI=1S/C28H37N5O3/c1-5-32-13-11-21(12-14-32)30-22-16-23-25(31-24(34)15-20-9-7-6-8-10-20)26(28(35)36-4)33(18-19(2)3)27(23)29-17-22/h6-10,16-17,19,21,30H,5,11-15,18H2,1-4H3,(H,31,34)
InChIKeySSJRBUGEURKVIT-UHFFFAOYSA-N
XLogP4.56
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26137941) is methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is CCN1CCC(Nc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)CC1.
What is the InChIKey of methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is SSJRBUGEURKVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-5-32-13-11-21(12-14-32)30-22-16-23-25(31-24(34)15-20-9-7-6-8-10-20)26(28(35)36-4)33(18-19(2)3)27(23)29-17-22/h6-10,16-17,19,21,30H,5,11-15,18H2,1-4H3,(H,31,34).
What are the key properties of methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 491.64 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-ethylpiperidin-4-yl)amino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26137941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).