ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride

C27H32BrCl2F2N3O4S — CID 67243501

IUPACethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12.Cl.Cl
InChIInChI=1S/C27H30BrF2N3O4S.2ClH/c1-3-37-27(35)25-23(15-38(36)17-6-7-20(29)21(30)12-17)33(16-4-5-16)22-13-19(28)26(34)18(24(22)25)14-32-10-8-31(2)9-11-32;;/h6-7,12-13,16,34H,3-5,8-11,14-15H2,1-2H3;2*1H
InChIKeyJPCBSHUSLPSOGH-UHFFFAOYSA-N
MW683.44 g/mol
LogP5.80
Rot. Bonds8

About ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride

ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride (PubChem CID 67243501) has the molecular formula C27H32BrCl2F2N3O4S and a molecular weight of 683.44 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride
PubChem CID67243501
Molecular FormulaC27H32BrCl2F2N3O4S
Molecular Weight683.44 g/mol
Exact Mass681.06
IUPAC Nameethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12.Cl.Cl
InChIInChI=1S/C27H30BrF2N3O4S.2ClH/c1-3-37-27(35)25-23(15-38(36)17-6-7-20(29)21(30)12-17)33(16-4-5-16)22-13-19(28)26(34)18(24(22)25)14-32-10-8-31(2)9-11-32;;/h6-7,12-13,16,34H,3-5,8-11,14-15H2,1-2H3;2*1H
InChIKeyJPCBSHUSLPSOGH-UHFFFAOYSA-N
XLogP5.80
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride (CID 67243501) is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride is CCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCN(C)CC3)c12.Cl.Cl.
What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride?
The InChIKey is JPCBSHUSLPSOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrF2N3O4S.2ClH/c1-3-37-27(35)25-23(15-38(36)17-6-7-20(29)21(30)12-17)33(16-4-5-16)22-13-19(28)26(34)18(24(22)25)14-32-10-8-31(2)9-11-32;;/h6-7,12-13,16,34H,3-5,8-11,14-15H2,1-2H3;2*1H.
What are the key properties of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride?
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride has a molecular weight of 683.44 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]indole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 67243501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).