[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone

C25H29N3O4 — CID 140554930

IUPAC[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESCOCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCCC4)n[nH]c3cc1O)C2
InChIInChI=1S/C25H29N3O4/c1-31-8-9-32-19-7-6-17-14-28(15-18(17)11-19)25(30)21-12-20-22(10-16-4-2-3-5-16)26-27-23(20)13-24(21)29/h6-7,11-13,16,29H,2-5,8-10,14-15H2,1H3,(H,26,27)
InChIKeyDMYIKIOKNOVYSK-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.18
Rot. Bonds7

About [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone

[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 140554930) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID140554930
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESCOCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCCC4)n[nH]c3cc1O)C2
InChIInChI=1S/C25H29N3O4/c1-31-8-9-32-19-7-6-17-14-28(15-18(17)11-19)25(30)21-12-20-22(10-16-4-2-3-5-16)26-27-23(20)13-24(21)29/h6-7,11-13,16,29H,2-5,8-10,14-15H2,1H3,(H,26,27)
InChIKeyDMYIKIOKNOVYSK-UHFFFAOYSA-N
XLogP4.18
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 159037650
[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 154431320
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 135960018
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554838
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(methoxymethyl)-1H-indazol-5-yl]methanone
CID 140554893
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
CID 140554941
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-(propan-2-yloxymethyl)-1H-indazol-5-yl]methanone
CID 140554944
(3-butyl-6-hydroxy-1H-indazol-5-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 173065697
[3-(cyclohexylmethyl)-6-hydroxy-2H-indazol-5-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 135959853
[6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 136636106
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
CID 140554831

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone (CID 140554930) is [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone is COCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCCC4)n[nH]c3cc1O)C2.
What is the InChIKey of [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is DMYIKIOKNOVYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-8-9-32-19-7-6-17-14-28(15-18(17)11-19)25(30)21-12-20-22(10-16-4-2-3-5-16)26-27-23(20)13-24(21)29/h6-7,11-13,16,29H,2-5,8-10,14-15H2,1H3,(H,26,27).
What are the key properties of [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone?
[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 140554930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).