methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate

C23H22N4O3 — CID 137295175

IUPACmethyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate
SMILESCOC(=O)Cc1cc(-c2cccc(CN)c2)c(O)c(-c2cc3nc(N)ccc3[nH]2)c1
InChIInChI=1S/C23H22N4O3/c1-30-22(28)10-14-8-16(15-4-2-3-13(7-15)12-24)23(29)17(9-14)19-11-20-18(26-19)5-6-21(25)27-20/h2-9,11,26,29H,10,12,24H2,1H3,(H2,25,27)
InChIKeyOJPPSEQUGLTMLJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate

methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate (PubChem CID 137295175) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate
PubChem CID137295175
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Namemethyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate
SMILESCOC(=O)Cc1cc(-c2cccc(CN)c2)c(O)c(-c2cc3nc(N)ccc3[nH]2)c1
InChIInChI=1S/C23H22N4O3/c1-30-22(28)10-14-8-16(15-4-2-3-13(7-15)12-24)23(29)17(9-14)19-11-20-18(26-19)5-6-21(25)27-20/h2-9,11,26,29H,10,12,24H2,1H3,(H2,25,27)
InChIKeyOJPPSEQUGLTMLJ-UHFFFAOYSA-N
XLogP3.36
TPSA127.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate (CID 137295175) is methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate is COC(=O)Cc1cc(-c2cccc(CN)c2)c(O)c(-c2cc3nc(N)ccc3[nH]2)c1.
What is the InChIKey of methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate?
The InChIKey is OJPPSEQUGLTMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-30-22(28)10-14-8-16(15-4-2-3-13(7-15)12-24)23(29)17(9-14)19-11-20-18(26-19)5-6-21(25)27-20/h2-9,11,26,29H,10,12,24H2,1H3,(H2,25,27).
What are the key properties of methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate?
methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate has a molecular weight of 402.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate is sourced from PubChem (CID 137295175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).