2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide

C25H31N5O3 — CID 136655916

IUPAC2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCNCCNC(=O)c1ccc2c(c1)CN(C(=O)c1cc3c(CCC(C)C)[nH]nc3cc1O)C2
InChIInChI=1S/C25H31N5O3/c1-15(2)4-7-21-19-11-20(23(31)12-22(19)29-28-21)25(33)30-13-17-6-5-16(10-18(17)14-30)24(32)27-9-8-26-3/h5-6,10-12,15,26,31H,4,7-9,13-14H2,1-3H3,(H,27,32)(H,28,29)
InChIKeyKETNTARNTLHTGV-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.96
Rot. Bonds8

About 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide

2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 136655916) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID136655916
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCNCCNC(=O)c1ccc2c(c1)CN(C(=O)c1cc3c(CCC(C)C)[nH]nc3cc1O)C2
InChIInChI=1S/C25H31N5O3/c1-15(2)4-7-21-19-11-20(23(31)12-22(19)29-28-21)25(33)30-13-17-6-5-16(10-18(17)14-30)24(32)27-9-8-26-3/h5-6,10-12,15,26,31H,4,7-9,13-14H2,1-3H3,(H,27,32)(H,28,29)
InChIKeyKETNTARNTLHTGV-UHFFFAOYSA-N
XLogP2.96
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[6-hydroxy-3-(2-methylpropyl)-2H-indazol-5-yl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
CID 136641484
N-[2-(dimethylamino)ethyl]-2-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazole-5-carbonyl]-1,3-dihydroisoindole-5-carboxamide
CID 140554892
[3-(cyclohexylmethyl)-6-hydroxy-2H-indazol-5-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 135959853
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 135960018
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(propan-2-yloxymethyl)-1H-indazol-5-yl]methanone
CID 140554944
[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-hydroxypiperidin-4-yl)methanone
CID 24937229
(3-butyl-6-hydroxy-1H-indazol-5-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 173065697
1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
CID 140554861
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
CID 140554831
(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 140554904
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731

Frequently Asked Questions

What is the IUPAC name of 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide (CID 136655916) is 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide is CNCCNC(=O)c1ccc2c(c1)CN(C(=O)c1cc3c(CCC(C)C)[nH]nc3cc1O)C2.
What is the InChIKey of 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is KETNTARNTLHTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-15(2)4-7-21-19-11-20(23(31)12-22(19)29-28-21)25(33)30-13-17-6-5-16(10-18(17)14-30)24(32)27-9-8-26-3/h5-6,10-12,15,26,31H,4,7-9,13-14H2,1-3H3,(H,27,32)(H,28,29).
What are the key properties of 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide?
2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 136655916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).