2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide

C19H21IN4O2 — CID 137045658

IUPAC2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide
SMILESCN(C(=O)CO)c1ccc2[nH]c(-c3n[nH]c4c3CCC(C)(I)C4)cc2c1
InChIInChI=1S/C19H21IN4O2/c1-19(20)6-5-13-16(9-19)22-23-18(13)15-8-11-7-12(3-4-14(11)21-15)24(2)17(26)10-25/h3-4,7-8,21,25H,5-6,9-10H2,1-2H3,(H,22,23)
InChIKeyLRHMWJAVEJLAOT-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.20
Rot. Bonds3

About 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide

2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide (PubChem CID 137045658) has the molecular formula C19H21IN4O2 and a molecular weight of 464.31 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide
PubChem CID137045658
Molecular FormulaC19H21IN4O2
Molecular Weight464.31 g/mol
Exact Mass464.07
IUPAC Name2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide
SMILESCN(C(=O)CO)c1ccc2[nH]c(-c3n[nH]c4c3CCC(C)(I)C4)cc2c1
InChIInChI=1S/C19H21IN4O2/c1-19(20)6-5-13-16(9-19)22-23-18(13)15-8-11-7-12(3-4-14(11)21-15)24(2)17(26)10-25/h3-4,7-8,21,25H,5-6,9-10H2,1-2H3,(H,22,23)
InChIKeyLRHMWJAVEJLAOT-UHFFFAOYSA-N
XLogP3.20
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 135980528
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide
CID 136503416
(benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol
CID 137232736
[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 167190746
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-N,4-dimethylpentanamide
CID 164532314
1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione
CID 167474722
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
CID 168752545
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-2-ethyl-N-methylbutanamide
CID 164532285
1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride
CID 135430875
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide;N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-oxopiperidin-1-yl)propanamide;N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide;(2R)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-piperidin-1-ylpropanamide
CID 158041385
2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 139966344
3-methoxy-N-methyl-N-[2-(6-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl]cyclohexane-1-carboxamide
CID 136624675

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide?
The IUPAC name of 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide (CID 137045658) is 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide is CN(C(=O)CO)c1ccc2[nH]c(-c3n[nH]c4c3CCC(C)(I)C4)cc2c1.
What is the InChIKey of 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide?
The InChIKey is LRHMWJAVEJLAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN4O2/c1-19(20)6-5-13-16(9-19)22-23-18(13)15-8-11-7-12(3-4-14(11)21-15)24(2)17(26)10-25/h3-4,7-8,21,25H,5-6,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide?
2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide has a molecular weight of 464.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(6-iodo-6-methyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]-N-methylacetamide is sourced from PubChem (CID 137045658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).