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

C24H30N6O3 — CID 146517818

IUPAC2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid
SMILESCCNc1ccn(C(=O)N2CCC3(CCCN3Cc3cc4cc(C(=O)O)ccc4[nH]3)CC2)n1
InChIInChI=1S/C24H30N6O3/c1-2-25-21-6-11-30(27-21)23(33)28-12-8-24(9-13-28)7-3-10-29(24)16-19-15-18-14-17(22(31)32)4-5-20(18)26-19/h4-6,11,14-15,26H,2-3,7-10,12-13,16H2,1H3,(H,25,27)(H,31,32)
InChIKeyLSMSPHZABGLVHN-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.59
Rot. Bonds5

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

2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid (PubChem CID 146517818) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid
PubChem CID146517818
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid
SMILESCCNc1ccn(C(=O)N2CCC3(CCCN3Cc3cc4cc(C(=O)O)ccc4[nH]3)CC2)n1
InChIInChI=1S/C24H30N6O3/c1-2-25-21-6-11-30(27-21)23(33)28-12-8-24(9-13-28)7-3-10-29(24)16-19-15-18-14-17(22(31)32)4-5-20(18)26-19/h4-6,11,14-15,26H,2-3,7-10,12-13,16H2,1H3,(H,25,27)(H,31,32)
InChIKeyLSMSPHZABGLVHN-UHFFFAOYSA-N
XLogP3.59
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid (CID 146517818) is 2-[[8-[3-(ethylamino)pyrazole-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-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid is CCNc1ccn(C(=O)N2CCC3(CCCN3Cc3cc4cc(C(=O)O)ccc4[nH]3)CC2)n1.
What is the InChIKey of 2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
The InChIKey is LSMSPHZABGLVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-2-25-21-6-11-30(27-21)23(33)28-12-8-24(9-13-28)7-3-10-29(24)16-19-15-18-14-17(22(31)32)4-5-20(18)26-19/h4-6,11,14-15,26H,2-3,7-10,12-13,16H2,1H3,(H,25,27)(H,31,32).
What are the key properties of 2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid?
2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3-(ethylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 146517818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).