ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate

C25H24N4O3 — CID 139561979

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIInChI=1S/C25H24N4O3/c1-2-32-23(30)13-18-7-3-4-9-21(18)29-25(31)22-14-20(19-10-11-27-24(19)28-22)17-8-5-6-16(12-17)15-26/h3-12,14H,2,13,15,26H2,1H3,(H,27,28)(H,29,31)
InChIKeyFYKBONILBHTEKP-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.05
Rot. Bonds7

About ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate (PubChem CID 139561979) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate
PubChem CID139561979
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIInChI=1S/C25H24N4O3/c1-2-32-23(30)13-18-7-3-4-9-21(18)29-25(31)22-14-20(19-10-11-27-24(19)28-22)17-8-5-6-16(12-17)15-26/h3-12,14H,2,13,15,26H2,1H3,(H,27,28)(H,29,31)
InChIKeyFYKBONILBHTEKP-UHFFFAOYSA-N
XLogP4.05
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate (CID 139561979) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2n1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate?
The InChIKey is FYKBONILBHTEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-2-32-23(30)13-18-7-3-4-9-21(18)29-25(31)22-14-20(19-10-11-27-24(19)28-22)17-8-5-6-16(12-17)15-26/h3-12,14H,2,13,15,26H2,1H3,(H,27,28)(H,29,31).
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate has a molecular weight of 428.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).