N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide

C28H23FN4O3 — CID 176599136

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide
SMILESCOCC#Cc1ccc2c(C(=O)NC(c3cc4ccccc4[nH]3)c3cc(F)ccc3O)nn(C)c2c1
InChIInChI=1S/C28H23FN4O3/c1-33-24-14-17(6-5-13-36-2)9-11-20(24)27(32-33)28(35)31-26(21-16-19(29)10-12-25(21)34)23-15-18-7-3-4-8-22(18)30-23/h3-4,7-12,14-16,26,30,34H,13H2,1-2H3,(H,31,35)
InChIKeyYNTCTAXKFFLVMK-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.42
Rot. Bonds5

About N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide (PubChem CID 176599136) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide
PubChem CID176599136
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide
SMILESCOCC#Cc1ccc2c(C(=O)NC(c3cc4ccccc4[nH]3)c3cc(F)ccc3O)nn(C)c2c1
InChIInChI=1S/C28H23FN4O3/c1-33-24-14-17(6-5-13-36-2)9-11-20(24)27(32-33)28(35)31-26(21-16-19(29)10-12-25(21)34)23-15-18-7-3-4-8-22(18)30-23/h3-4,7-12,14-16,26,30,34H,13H2,1-2H3,(H,31,35)
InChIKeyYNTCTAXKFFLVMK-UHFFFAOYSA-N
XLogP4.42
TPSA92.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide
CID 176599167
4-(3-cyclopropyloxyprop-1-ynyl)-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
CID 176599507
4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
CID 176599242
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
CID 176599378
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide
CID 176599343
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide
CID 176599276
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide
CID 176599694
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3-methyl-5-pyridin-2-ylbenzamide
CID 175830700
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide
CID 174228039
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 176598881
3-[4-(4-aminopiperidin-1-yl)phenyl]-5-cyano-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]benzamide
CID 166135176

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide (CID 176599136) is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide is COCC#Cc1ccc2c(C(=O)NC(c3cc4ccccc4[nH]3)c3cc(F)ccc3O)nn(C)c2c1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
The InChIKey is YNTCTAXKFFLVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-33-24-14-17(6-5-13-36-2)9-11-20(24)27(32-33)28(35)31-26(21-16-19(29)10-12-25(21)34)23-15-18-7-3-4-8-22(18)30-23/h3-4,7-12,14-16,26,30,34H,13H2,1-2H3,(H,31,35).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide is sourced from PubChem (CID 176599136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).