disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate

About disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate

disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 158350419) has the molecular formula C29H32BrN3Na2O6S and a molecular weight of 676.54 g/mol. Its IUPAC name is disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name	disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID	158350419
Molecular Formula	C29H32BrN3Na2O6S
Molecular Weight	676.54 g/mol
Exact Mass	675.10
IUPAC Name	disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate
SMILES	COc1ccc(Br)c([C@@H]2C[C@@]2(Cn2cc(C3CCCCC3)c3ccc(C([O-])=NS(=O)(=O)N(C)C)cc32)C(=O)[O-])c1.[Na+].[Na+]
InChI	InChI=1S/C29H34BrN3O6S.2Na/c1-32(2)40(37,38)31-27(34)19-9-11-21-23(18-7-5-4-6-8-18)16-33(26(21)13-19)17-29(28(35)36)15-24(29)22-14-20(39-3)10-12-25(22)30;;/h9-14,16,18,24H,4-8,15,17H2,1-3H3,(H,31,34)(H,35,36);;/q;2*+1/p-2/t24-,29-;;/m0../s1
InChIKey	WQUVXYHCLVEHRR-MUDPAQQWSA-L
XLogP	-2.69
TPSA	127.09 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.54
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate (CID 158350419) is disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate is COc1ccc(Br)c([C@@H]2C[C@@]2(Cn2cc(C3CCCCC3)c3ccc(C([O-])=NS(=O)(=O)N(C)C)cc32)C(=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is WQUVXYHCLVEHRR-MUDPAQQWSA-L. The full InChI is InChI=1S/C29H34BrN3O6S.2Na/c1-32(2)40(37,38)31-27(34)19-9-11-21-23(18-7-5-4-6-8-18)16-33(26(21)13-19)17-29(28(35)36)15-24(29)22-14-20(39-3)10-12-25(22)30;;/h9-14,16,18,24H,4-8,15,17H2,1-3H3,(H,31,34)(H,35,36);;/q;2*+1/p-2/t24-,29-;;/m0../s1.

What are the key properties of disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate?

disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 676.54 g/mol, XLogP of -2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-[N-(dimethylsulfamoyl)-C-oxidocarbonimidoyl]indol-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 158350419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).