3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide

C29H31ClN4O3 — CID 86711077

IUPAC3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide
SMILESCN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)N[C@H](CCO)c5ccccc5)cc34)cc2Cl)CC1
InChIInChI=1S/C29H31ClN4O3/c1-34-14-11-22(12-15-34)37-27-10-8-20(18-24(27)30)28-23-17-21(7-9-26(23)32-33-28)29(36)31-25(13-16-35)19-5-3-2-4-6-19/h2-10,17-18,22,25,35H,11-16H2,1H3,(H,31,36)(H,32,33)/t25-/m1/s1
InChIKeyNGCXYXIDQPVOCB-RUZDIDTESA-N
MW519.05 g/mol
LogP5.21
Rot. Bonds8

About 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide

3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide (PubChem CID 86711077) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide
PubChem CID86711077
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide
SMILESCN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)N[C@H](CCO)c5ccccc5)cc34)cc2Cl)CC1
InChIInChI=1S/C29H31ClN4O3/c1-34-14-11-22(12-15-34)37-27-10-8-20(18-24(27)30)28-23-17-21(7-9-26(23)32-33-28)29(36)31-25(13-16-35)19-5-3-2-4-6-19/h2-10,17-18,22,25,35H,11-16H2,1H3,(H,31,36)(H,32,33)/t25-/m1/s1
InChIKeyNGCXYXIDQPVOCB-RUZDIDTESA-N
XLogP5.21
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3-methoxyphenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
CID 86711054
N-[cyclopropyl(phenyl)methyl]-3-[4-(1-propanoylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
CID 126626401
3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide
CID 123166280
N-[cyclopropyl(phenyl)methyl]-3-(4-methylphenyl)-1H-indazole-5-carboxamide
CID 134567374
N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide
CID 134562113
N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide
CID 123786779
3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide
CID 86711000
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
3-methoxy-4-(1-methylpiperidin-4-yl)oxy-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzamide
CID 56713606
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695
N-[1-(3-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127045929

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide (CID 86711077) is 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide is CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)N[C@H](CCO)c5ccccc5)cc34)cc2Cl)CC1.
What is the InChIKey of 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide?
The InChIKey is NGCXYXIDQPVOCB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-34-14-11-22(12-15-34)37-27-10-8-20(18-24(27)30)28-23-17-21(7-9-26(23)32-33-28)29(36)31-25(13-16-35)19-5-3-2-4-6-19/h2-10,17-18,22,25,35H,11-16H2,1H3,(H,31,36)(H,32,33)/t25-/m1/s1.
What are the key properties of 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide?
3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(1R)-3-hydroxy-1-phenylpropyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 86711077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).