methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate

C23H23N3O5 — CID 144793427

IUPACmethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC(O)CCN(C)C=O)c2)c2cc(OC)ccc12
InChIInChI=1S/C23H23N3O5/c1-25(15-27)12-11-18(28)8-7-16-5-4-6-17(13-16)26-21-14-19(30-2)9-10-20(21)22(24-26)23(29)31-3/h4-6,9-10,13-15,18,28H,11-12H2,1-3H3
InChIKeyDKEKFPDBERBZDX-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.01
Rot. Bonds7

About methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate

methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate (PubChem CID 144793427) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
PubChem CID144793427
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namemethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC(O)CCN(C)C=O)c2)c2cc(OC)ccc12
InChIInChI=1S/C23H23N3O5/c1-25(15-27)12-11-18(28)8-7-16-5-4-6-17(13-16)26-21-14-19(30-2)9-10-20(21)22(24-26)23(29)31-3/h4-6,9-10,13-15,18,28H,11-12H2,1-3H3
InChIKeyDKEKFPDBERBZDX-UHFFFAOYSA-N
XLogP2.01
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-5-[3-(3-methylpyrazolo[4,5-c]pyridin-1-yl)phenyl]pent-4-ynyl]-N-methylformamide
CID 144793240
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793174
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 144792839
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxamide;methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate
CID 162218835
(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
CID 158101496
azane;6-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide;methyl 6-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 158149834
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid
CID 121362702

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate?
The IUPAC name of methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate (CID 144793427) is methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate?
The canonical SMILES for methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate is COC(=O)c1nn(-c2cccc(C#CC(O)CCN(C)C=O)c2)c2cc(OC)ccc12.
What is the InChIKey of methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate?
The InChIKey is DKEKFPDBERBZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-25(15-27)12-11-18(28)8-7-16-5-4-6-17(13-16)26-21-14-19(30-2)9-10-20(21)22(24-26)23(29)31-3/h4-6,9-10,13-15,18,28H,11-12H2,1-3H3.
What are the key properties of methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate?
methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate is sourced from PubChem (CID 144793427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).