N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide

C27H30N4O3 — CID 70789739

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3cccnc3n2Cc2cccc(C)n2)cc1OCC
InChIInChI=1S/C27H30N4O3/c1-4-33-24-12-11-20(16-25(24)34-5-2)13-15-29-27(32)23-17-21-9-7-14-28-26(21)31(23)18-22-10-6-8-19(3)30-22/h6-12,14,16-17H,4-5,13,15,18H2,1-3H3,(H,29,32)
InChIKeyBMBWHXBBSZXBCF-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.56
Rot. Bonds10

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 70789739) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID70789739
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3cccnc3n2Cc2cccc(C)n2)cc1OCC
InChIInChI=1S/C27H30N4O3/c1-4-33-24-12-11-20(16-25(24)34-5-2)13-15-29-27(32)23-17-21-9-7-14-28-26(21)31(23)18-22-10-6-8-19(3)30-22/h6-12,14,16-17H,4-5,13,15,18H2,1-3H3,(H,29,32)
InChIKeyBMBWHXBBSZXBCF-UHFFFAOYSA-N
XLogP4.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide (CID 70789739) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide is CCOc1ccc(CCNC(=O)c2cc3cccnc3n2Cc2cccc(C)n2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is BMBWHXBBSZXBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-33-24-12-11-20(16-25(24)34-5-2)13-15-29-27(32)23-17-21-9-7-14-28-26(21)31(23)18-22-10-6-8-19(3)30-22/h6-12,14,16-17H,4-5,13,15,18H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 70789739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).