6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole

C29H32Cl2N4O2 — CID 141465396

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(C(C)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)[nH]nc3c2)c1Cl
InChIInChI=1S/C29H32Cl2N4O2/c1-16-14-35(15-17(2)32-16)21-9-6-19(7-10-21)18(3)29-22-11-8-20(12-23(22)33-34-29)26-27(30)24(36-4)13-25(37-5)28(26)31/h6-13,16-18,32H,14-15H2,1-5H3,(H,33,34)/t16-,17+,18?
InChIKeyDXXBBNQFLLEVFI-JWTNVVGKSA-N
MW539.51 g/mol
LogP6.89
Rot. Bonds6

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole

6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole (PubChem CID 141465396) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole
PubChem CID141465396
Molecular FormulaC29H32Cl2N4O2
Molecular Weight539.51 g/mol
Exact Mass538.19
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(C(C)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)[nH]nc3c2)c1Cl
InChIInChI=1S/C29H32Cl2N4O2/c1-16-14-35(15-17(2)32-16)21-9-6-19(7-10-21)18(3)29-22-11-8-20(12-23(22)33-34-29)26-27(30)24(36-4)13-25(37-5)28(26)31/h6-13,16-18,32H,14-15H2,1-5H3,(H,33,34)/t16-,17+,18?
InChIKeyDXXBBNQFLLEVFI-JWTNVVGKSA-N
XLogP6.89
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole (CID 141465396) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole is COc1cc(OC)c(Cl)c(-c2ccc3c(C(C)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)[nH]nc3c2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole?
The InChIKey is DXXBBNQFLLEVFI-JWTNVVGKSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c1-16-14-35(15-17(2)32-16)21-9-6-19(7-10-21)18(3)29-22-11-8-20(12-23(22)33-34-29)26-27(30)24(36-4)13-25(37-5)28(26)31/h6-13,16-18,32H,14-15H2,1-5H3,(H,33,34)/t16-,17+,18?.
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole has a molecular weight of 539.51 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole is sourced from PubChem (CID 141465396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).