2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid

C24H24N4O3 — CID 118078551

IUPAC2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)O)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H24N4O3/c1-16-23(21(29)15-27-9-3-2-4-10-27)24-20(11-18(14-26-24)12-22(30)31)28(16)19-7-5-17(13-25)6-8-19/h5-8,11,14H,2-4,9-10,12,15H2,1H3,(H,30,31)
InChIKeyHHNPOMNVAHJOAP-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.50
Rot. Bonds6

About 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid

2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid (PubChem CID 118078551) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid
PubChem CID118078551
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)O)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H24N4O3/c1-16-23(21(29)15-27-9-3-2-4-10-27)24-20(11-18(14-26-24)12-22(30)31)28(16)19-7-5-17(13-25)6-8-19/h5-8,11,14H,2-4,9-10,12,15H2,1H3,(H,30,31)
InChIKeyHHNPOMNVAHJOAP-UHFFFAOYSA-N
XLogP3.50
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid (CID 118078551) is 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid is Cc1c(C(=O)CN2CCCCC2)c2ncc(CC(=O)O)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid?
The InChIKey is HHNPOMNVAHJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-16-23(21(29)15-27-9-3-2-4-10-27)24-20(11-18(14-26-24)12-22(30)31)28(16)19-7-5-17(13-25)6-8-19/h5-8,11,14H,2-4,9-10,12,15H2,1H3,(H,30,31).
What are the key properties of 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid?
2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid is sourced from PubChem (CID 118078551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).