4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

C25H25N3O3 — CID 162643438

IUPAC4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCOc1ccc(CN)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
InChIInChI=1S/C25H25N3O3/c1-14(2)19-11-16(5-6-18(19)25(29)30)17-8-9-27-24-20(17)12-22(28-24)21-10-15(13-26)4-7-23(21)31-3/h4-12,14H,13,26H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyPEOOFEAWTCQPDT-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.19
Rot. Bonds6

About 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (PubChem CID 162643438) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
PubChem CID162643438
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCOc1ccc(CN)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
InChIInChI=1S/C25H25N3O3/c1-14(2)19-11-16(5-6-18(19)25(29)30)17-8-9-27-24-20(17)12-22(28-24)21-10-15(13-26)4-7-23(21)31-3/h4-12,14H,13,26H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyPEOOFEAWTCQPDT-UHFFFAOYSA-N
XLogP5.19
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (CID 162643438) is 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is COc1ccc(CN)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.
What is the InChIKey of 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is PEOOFEAWTCQPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-14(2)19-11-16(5-6-18(19)25(29)30)17-8-9-27-24-20(17)12-22(28-24)21-10-15(13-26)4-7-23(21)31-3/h4-12,14H,13,26H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 415.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(aminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 162643438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).