4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C26H28BrN3O4 — CID 56847844

IUPAC4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(Br)ccc21
InChIInChI=1S/C26H28BrN3O4/c1-17(2)29-15-19(22-13-20(27)5-8-23(22)29)14-28-11-9-26(10-12-28)16-30(25(33)34-26)21-6-3-18(4-7-21)24(31)32/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,31,32)
InChIKeyPBDYUQKJELGUAK-UHFFFAOYSA-N
MW526.43 g/mol
LogP5.67
Rot. Bonds5

About 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847844) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56847844
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC Name4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(Br)ccc21
InChIInChI=1S/C26H28BrN3O4/c1-17(2)29-15-19(22-13-20(27)5-8-23(22)29)14-28-11-9-26(10-12-28)16-30(25(33)34-26)21-6-3-18(4-7-21)24(31)32/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,31,32)
InChIKeyPBDYUQKJELGUAK-UHFFFAOYSA-N
XLogP5.67
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847844) is 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(Br)ccc21.
What is the InChIKey of 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is PBDYUQKJELGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-17(2)29-15-19(22-13-20(27)5-8-23(22)29)14-28-11-9-26(10-12-28)16-30(25(33)34-26)21-6-3-18(4-7-21)24(31)32/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,31,32).
What are the key properties of 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 526.43 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(5-bromo-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).