4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid

C26H25N5O2 — CID 69475578

IUPAC4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC3(CC2)CN(c2ncnc4[nH]ccc24)c2ccccc23)cc1
InChIInChI=1S/C26H25N5O2/c32-25(33)19-7-5-18(6-8-19)15-30-13-10-26(11-14-30)16-31(22-4-2-1-3-21(22)26)24-20-9-12-27-23(20)28-17-29-24/h1-9,12,17H,10-11,13-16H2,(H,32,33)(H,27,28,29)
InChIKeyYLPSVLJOXCHPTE-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.34
Rot. Bonds4

About 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid

4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid (PubChem CID 69475578) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid
PubChem CID69475578
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC3(CC2)CN(c2ncnc4[nH]ccc24)c2ccccc23)cc1
InChIInChI=1S/C26H25N5O2/c32-25(33)19-7-5-18(6-8-19)15-30-13-10-26(11-14-30)16-31(22-4-2-1-3-21(22)26)24-20-9-12-27-23(20)28-17-29-24/h1-9,12,17H,10-11,13-16H2,(H,32,33)(H,27,28,29)
InChIKeyYLPSVLJOXCHPTE-UHFFFAOYSA-N
XLogP4.34
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid (CID 69475578) is 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC3(CC2)CN(c2ncnc4[nH]ccc24)c2ccccc23)cc1.
What is the InChIKey of 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid?
The InChIKey is YLPSVLJOXCHPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c32-25(33)19-7-5-18(6-8-19)15-30-13-10-26(11-14-30)16-31(22-4-2-1-3-21(22)26)24-20-9-12-27-23(20)28-17-29-24/h1-9,12,17H,10-11,13-16H2,(H,32,33)(H,27,28,29).
What are the key properties of 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid?
4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid has a molecular weight of 439.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 69475578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).