methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate

C31H29ClN2O6 — CID 129155018

IUPACmethyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O
InChIInChI=1S/C31H29ClN2O6/c1-15-10-13-22(40-15)29(31(2,3)4)34-25-24(27(36)28(25)37)33-21-12-11-20(32)19-14-18(26(35)23(19)21)16-8-6-7-9-17(16)30(38)39-5/h6-13,18,29,33-34H,14H2,1-5H3/t18?,29-/m0/s1
InChIKeyFPIUFEMADILHQQ-MPRLKSRNSA-N
MW561.03 g/mol
LogP6.09
Rot. Bonds7

About methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate

methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate (PubChem CID 129155018) has the molecular formula C31H29ClN2O6 and a molecular weight of 561.03 g/mol. Its IUPAC name is methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate
PubChem CID129155018
Molecular FormulaC31H29ClN2O6
Molecular Weight561.03 g/mol
Exact Mass560.17
IUPAC Namemethyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O
InChIInChI=1S/C31H29ClN2O6/c1-15-10-13-22(40-15)29(31(2,3)4)34-25-24(27(36)28(25)37)33-21-12-11-20(32)19-14-18(26(35)23(19)21)16-8-6-7-9-17(16)30(38)39-5/h6-13,18,29,33-34H,14H2,1-5H3/t18?,29-/m0/s1
InChIKeyFPIUFEMADILHQQ-MPRLKSRNSA-N
XLogP6.09
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.03
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate?
The IUPAC name of methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate (CID 129155018) is methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate.
What is the SMILES notation for methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate?
The canonical SMILES for methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate is COC(=O)c1ccccc1C1Cc2c(Cl)ccc(Nc3c(N[C@@H](c4ccc(C)o4)C(C)(C)C)c(=O)c3=O)c2C1=O.
What is the InChIKey of methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate?
The InChIKey is FPIUFEMADILHQQ-MPRLKSRNSA-N. The full InChI is InChI=1S/C31H29ClN2O6/c1-15-10-13-22(40-15)29(31(2,3)4)34-25-24(27(36)28(25)37)33-21-12-11-20(32)19-14-18(26(35)23(19)21)16-8-6-7-9-17(16)30(38)39-5/h6-13,18,29,33-34H,14H2,1-5H3/t18?,29-/m0/s1.
What are the key properties of methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate?
methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate has a molecular weight of 561.03 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1,2-dihydroinden-2-yl]benzoate is sourced from PubChem (CID 129155018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).