3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid

C29H31N5O3 — CID 121438160

IUPAC3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2ncc(NC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C29H31N5O3/c35-26(36)14-13-21-18-30-28-24(21)17-22(19-31-28)32-29(37)33-27(20-9-3-1-4-10-20)23-11-5-6-12-25(23)34-15-7-2-8-16-34/h1,3-6,9-12,17-19,27H,2,7-8,13-16H2,(H,30,31)(H,35,36)(H2,32,33,37)
InChIKeyGNVWXMPYCJJCGJ-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.48
Rot. Bonds8

About 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid

3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid (PubChem CID 121438160) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
PubChem CID121438160
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2ncc(NC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C29H31N5O3/c35-26(36)14-13-21-18-30-28-24(21)17-22(19-31-28)32-29(37)33-27(20-9-3-1-4-10-20)23-11-5-6-12-25(23)34-15-7-2-8-16-34/h1,3-6,9-12,17-19,27H,2,7-8,13-16H2,(H,30,31)(H,35,36)(H2,32,33,37)
InChIKeyGNVWXMPYCJJCGJ-UHFFFAOYSA-N
XLogP5.48
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid (CID 121438160) is 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid is O=C(O)CCc1c[nH]c2ncc(NC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12.
What is the InChIKey of 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
The InChIKey is GNVWXMPYCJJCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c35-26(36)14-13-21-18-30-28-24(21)17-22(19-31-28)32-29(37)33-27(20-9-3-1-4-10-20)23-11-5-6-12-25(23)34-15-7-2-8-16-34/h1,3-6,9-12,17-19,27H,2,7-8,13-16H2,(H,30,31)(H,35,36)(H2,32,33,37).
What are the key properties of 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid?
3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid has a molecular weight of 497.60 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 121438160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).