N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide

C29H31ClN4O2 — CID 86711023

IUPACN-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1)c1ccccc1Cl
InChIInChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1
InChIKeyXEADJJXUBNVGAN-AREMUKBSSA-N
MW503.05 g/mol
LogP6.24
Rot. Bonds7

About N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide

N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide (PubChem CID 86711023) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
PubChem CID86711023
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC NameN-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1)c1ccccc1Cl
InChIInChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1
InChIKeyXEADJJXUBNVGAN-AREMUKBSSA-N
XLogP6.24
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide (CID 86711023) is N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide is CC[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1)c1ccccc1Cl.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide?
The InChIKey is XEADJJXUBNVGAN-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide?
N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide has a molecular weight of 503.05 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 86711023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).