2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid

C24H29ClN4O4 — CID 90462996

IUPAC2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1nn(C2CCCCO2)c2ccc(Oc3cccc(Cl)c3)cc12
InChIInChI=1S/C24H29ClN4O4/c1-27(11-12-28(2)24(30)31)16-21-20-15-19(33-18-7-5-6-17(25)14-18)9-10-22(20)29(26-21)23-8-3-4-13-32-23/h5-7,9-10,14-15,23H,3-4,8,11-13,16H2,1-2H3,(H,30,31)
InChIKeyOIYNKVVPLABJHH-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.22
Rot. Bonds8

About 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90462996) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID90462996
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Name2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1nn(C2CCCCO2)c2ccc(Oc3cccc(Cl)c3)cc12
InChIInChI=1S/C24H29ClN4O4/c1-27(11-12-28(2)24(30)31)16-21-20-15-19(33-18-7-5-6-17(25)14-18)9-10-22(20)29(26-21)23-8-3-4-13-32-23/h5-7,9-10,14-15,23H,3-4,8,11-13,16H2,1-2H3,(H,30,31)
InChIKeyOIYNKVVPLABJHH-UHFFFAOYSA-N
XLogP5.22
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-Chloro-4-ethoxy-3-(3-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]butanoic acid
CID 177653064
3-[5-[[4-(4-Chloro-2-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
CID 134807032
3-[5-[[1-(2-Chlorophenoxy)carbonylpiperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
CID 134810448
3-[5-[1-(2-Chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid
CID 134811383
3-[5-[[4-(2-Chloro-4-methoxyphenyl)phenyl]methoxy]indazol-1-yl]propanoic acid
CID 134807310
2-[1-[(3-Chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 134809171
3-[5-(1-Phenylmethoxycarbonylpiperidin-4-yl)oxyindazol-1-yl]propanoic acid
CID 134810123
3-[2-(4-Chlorophenoxy)ethoxy]-1-[(4-fluorophenyl)methyl]-5-methoxyindazole
CID 17911467
5-[1-(2-Chloro-4-fluorophenyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
CID 135298197
5-[1-(2-Chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole
CID 135298198
3-[(E)-2-bromo-2-fluoroethenyl]-5-[1-(2-chloro-4-fluorophenyl)ethoxy]-1-(oxan-2-yl)indazole
CID 135298202
benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate
CID 166836253

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90462996) is 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1nn(C2CCCCO2)c2ccc(Oc3cccc(Cl)c3)cc12.
What is the InChIKey of 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is OIYNKVVPLABJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-27(11-12-28(2)24(30)31)16-21-20-15-19(33-18-7-5-6-17(25)14-18)9-10-22(20)29(26-21)23-8-3-4-13-32-23/h5-7,9-10,14-15,23H,3-4,8,11-13,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 472.97 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90462996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).