N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide

C25H26Cl2N4O3 — CID 138457812

IUPACN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H26Cl2N4O3/c1-5-20(32)28-16-8-6-7-13(2)24(16)29-25-15-10-9-14(11-17(15)30-31-25)21-22(26)18(33-3)12-19(34-4)23(21)27/h5-8,12,14H,1,9-11H2,2-4H3,(H,28,32)(H2,29,30,31)
InChIKeyGDCIHXPQXMSRIL-UHFFFAOYSA-N
MW501.41 g/mol
LogP6.18
Rot. Bonds7

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 138457812) has the molecular formula C25H26Cl2N4O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID138457812
Molecular FormulaC25H26Cl2N4O3
Molecular Weight501.41 g/mol
Exact Mass500.14
IUPAC NameN-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H26Cl2N4O3/c1-5-20(32)28-16-8-6-7-13(2)24(16)29-25-15-10-9-14(11-17(15)30-31-25)21-22(26)18(33-3)12-19(34-4)23(21)27/h5-8,12,14H,1,9-11H2,2-4H3,(H,28,32)(H2,29,30,31)
InChIKeyGDCIHXPQXMSRIL-UHFFFAOYSA-N
XLogP6.18
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide (CID 138457812) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide?
The InChIKey is GDCIHXPQXMSRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3/c1-5-20(32)28-16-8-6-7-13(2)24(16)29-25-15-10-9-14(11-17(15)30-31-25)21-22(26)18(33-3)12-19(34-4)23(21)27/h5-8,12,14H,1,9-11H2,2-4H3,(H,28,32)(H2,29,30,31).
What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide?
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 501.41 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 138457812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).