4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one

C26H32N4O3 — CID 85335285

IUPAC4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCC(C)(Cc1c[nH]c2ncccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIInChI=1S/C26H32N4O3/c1-25(2,13-17-14-28-23-19(17)7-6-12-27-23)29-15-18(31)16-33-21-9-5-8-20-22(21)26(24(32)30-20)10-3-4-11-26/h5-9,12,14,18,29,31H,3-4,10-11,13,15-16H2,1-2H3,(H,27,28)(H,30,32)
InChIKeyKZYDNZBGKBUDPZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.68
Rot. Bonds8

About 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one

4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one (PubChem CID 85335285) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
PubChem CID85335285
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCC(C)(Cc1c[nH]c2ncccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIInChI=1S/C26H32N4O3/c1-25(2,13-17-14-28-23-19(17)7-6-12-27-23)29-15-18(31)16-33-21-9-5-8-20-22(21)26(24(32)30-20)10-3-4-11-26/h5-9,12,14,18,29,31H,3-4,10-11,13,15-16H2,1-2H3,(H,27,28)(H,30,32)
InChIKeyKZYDNZBGKBUDPZ-UHFFFAOYSA-N
XLogP3.68
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The IUPAC name of 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one (CID 85335285) is 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one is CC(C)(Cc1c[nH]c2ncccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2.
What is the InChIKey of 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The InChIKey is KZYDNZBGKBUDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-25(2,13-17-14-28-23-19(17)7-6-12-27-23)29-15-18(31)16-33-21-9-5-8-20-22(21)26(24(32)30-20)10-3-4-11-26/h5-9,12,14,18,29,31H,3-4,10-11,13,15-16H2,1-2H3,(H,27,28)(H,30,32).
What are the key properties of 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one has a molecular weight of 448.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 85335285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).