8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide

C24H22BrCl2N3O2 — CID 170972133

IUPAC8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)NC(C)C3CC3)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C24H22BrCl2N3O2/c1-12(13-3-4-13)28-24(31)22-18-6-5-14-7-21(32-2)20(25)11-19(14)23(18)30(29-22)17-9-15(26)8-16(27)10-17/h7-13H,3-6H2,1-2H3,(H,28,31)
InChIKeyKIWXOCOHXUNGCU-UHFFFAOYSA-N
MW535.27 g/mol
LogP6.24
Rot. Bonds5

About 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 170972133) has the molecular formula C24H22BrCl2N3O2 and a molecular weight of 535.27 g/mol. Its IUPAC name is 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID170972133
Molecular FormulaC24H22BrCl2N3O2
Molecular Weight535.27 g/mol
Exact Mass533.03
IUPAC Name8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)NC(C)C3CC3)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C24H22BrCl2N3O2/c1-12(13-3-4-13)28-24(31)22-18-6-5-14-7-21(32-2)20(25)11-19(14)23(18)30(29-22)17-9-15(26)8-16(27)10-17/h7-13H,3-6H2,1-2H3,(H,28,31)
InChIKeyKIWXOCOHXUNGCU-UHFFFAOYSA-N
XLogP6.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.27
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 170972133) is 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1cc2c(cc1Br)-c1c(c(C(=O)NC(C)C3CC3)nn1-c1cc(Cl)cc(Cl)c1)CC2.
What is the InChIKey of 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is KIWXOCOHXUNGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N3O2/c1-12(13-3-4-13)28-24(31)22-18-6-5-14-7-21(32-2)20(25)11-19(14)23(18)30(29-22)17-9-15(26)8-16(27)10-17/h7-13H,3-6H2,1-2H3,(H,28,31).
What are the key properties of 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 535.27 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 170972133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).