[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol

C25H26Cl2N4O3 — CID 130471029

IUPAC[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(O)c4ccc(CN(C)C)cc4)n[nH]c3c2)c1Cl
InChIInChI=1S/C25H26Cl2N4O3/c1-31(2)13-14-5-7-15(8-6-14)25(32)28-24-17-10-9-16(11-18(17)29-30-24)21-22(26)19(33-3)12-20(34-4)23(21)27/h5-12,25,32H,13H2,1-4H3,(H2,28,29,30)
InChIKeyDMRSXVMVUBZRHN-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.72
Rot. Bonds8

About [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol

[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol (PubChem CID 130471029) has the molecular formula C25H26Cl2N4O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol.

Molecular Properties

Compound Name[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol
PubChem CID130471029
Molecular FormulaC25H26Cl2N4O3
Molecular Weight501.41 g/mol
Exact Mass500.14
IUPAC Name[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(O)c4ccc(CN(C)C)cc4)n[nH]c3c2)c1Cl
InChIInChI=1S/C25H26Cl2N4O3/c1-31(2)13-14-5-7-15(8-6-14)25(32)28-24-17-10-9-16(11-18(17)29-30-24)21-22(26)19(33-3)12-20(34-4)23(21)27/h5-12,25,32H,13H2,1-4H3,(H2,28,29,30)
InChIKeyDMRSXVMVUBZRHN-UHFFFAOYSA-N
XLogP5.72
TPSA82.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol?
The IUPAC name of [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol (CID 130471029) is [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol.
What is the SMILES notation for [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol?
The canonical SMILES for [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(O)c4ccc(CN(C)C)cc4)n[nH]c3c2)c1Cl.
What is the InChIKey of [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol?
The InChIKey is DMRSXVMVUBZRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3/c1-31(2)13-14-5-7-15(8-6-14)25(32)28-24-17-10-9-16(11-18(17)29-30-24)21-22(26)19(33-3)12-20(34-4)23(21)27/h5-12,25,32H,13H2,1-4H3,(H2,28,29,30).
What are the key properties of [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol?
[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol has a molecular weight of 501.41 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]amino]-[4-[(dimethylamino)methyl]phenyl]methanol is sourced from PubChem (CID 130471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).