2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid

C24H28N6O4 — CID 135388534

IUPAC2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc4cc(C(=O)O)ccc4[nH]3)CC2)n1
InChIInChI=1S/C24H28N6O4/c1-16(31)25-21-5-10-30(27-21)23(34)28-11-7-24(8-12-28)6-2-9-29(24)15-19-14-18-13-17(22(32)33)3-4-20(18)26-19/h3-5,10,13-14,26H,2,6-9,11-12,15H2,1H3,(H,32,33)(H,25,27,31)
InChIKeyCJGAQVYQQOMABA-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.12
Rot. Bonds4

About 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid

2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid (PubChem CID 135388534) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid
PubChem CID135388534
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc4cc(C(=O)O)ccc4[nH]3)CC2)n1
InChIInChI=1S/C24H28N6O4/c1-16(31)25-21-5-10-30(27-21)23(34)28-11-7-24(8-12-28)6-2-9-29(24)15-19-14-18-13-17(22(32)33)3-4-20(18)26-19/h3-5,10,13-14,26H,2,6-9,11-12,15H2,1H3,(H,32,33)(H,25,27,31)
InChIKeyCJGAQVYQQOMABA-UHFFFAOYSA-N
XLogP3.12
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid (CID 135388534) is 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc4cc(C(=O)O)ccc4[nH]3)CC2)n1.
What is the InChIKey of 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
The InChIKey is CJGAQVYQQOMABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-16(31)25-21-5-10-30(27-21)23(34)28-11-7-24(8-12-28)6-2-9-29(24)15-19-14-18-13-17(22(32)33)3-4-20(18)26-19/h3-5,10,13-14,26H,2,6-9,11-12,15H2,1H3,(H,32,33)(H,25,27,31).
What are the key properties of 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 135388534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).