methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate

C28H24Cl3NO5 — CID 135358870

IUPACmethyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H24Cl3NO5/c1-28(2,3)37-26(33)17-7-5-16(6-8-17)15-32-23-11-18(29)12-25(20(23)14-24(32)27(34)35-4)36-19-9-10-21(30)22(31)13-19/h5-14H,15H2,1-4H3
InChIKeyMELPZKKWHNMSCS-UHFFFAOYSA-N
MW560.86 g/mol
LogP8.18
Rot. Bonds6

About methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate

methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate (PubChem CID 135358870) has the molecular formula C28H24Cl3NO5 and a molecular weight of 560.86 g/mol. Its IUPAC name is methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
PubChem CID135358870
Molecular FormulaC28H24Cl3NO5
Molecular Weight560.86 g/mol
Exact Mass559.07
IUPAC Namemethyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H24Cl3NO5/c1-28(2,3)37-26(33)17-7-5-16(6-8-17)15-32-23-11-18(29)12-25(20(23)14-24(32)27(34)35-4)36-19-9-10-21(30)22(31)13-19/h5-14H,15H2,1-4H3
InChIKeyMELPZKKWHNMSCS-UHFFFAOYSA-N
XLogP8.18
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate (CID 135358870) is methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate is COC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
The InChIKey is MELPZKKWHNMSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl3NO5/c1-28(2,3)37-26(33)17-7-5-16(6-8-17)15-32-23-11-18(29)12-25(20(23)14-24(32)27(34)35-4)36-19-9-10-21(30)22(31)13-19/h5-14H,15H2,1-4H3.
What are the key properties of methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate has a molecular weight of 560.86 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 135358870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).