4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid

C32H32Cl2N4O7 — CID 67627422

IUPAC4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C(=O)OC(C)(C)C)c2c1=C(Cl)C(=C1CN(C(=O)OC(C)(C)C)N(c3ccc4ccccc4n3)C1=O)C(Cl)C=2
InChIInChI=1S/C32H32Cl2N4O7/c1-16-23-21(37(26(16)28(40)41)30(43)45-32(5,6)7)14-19(33)24(25(23)34)18-15-36(29(42)44-31(2,3)4)38(27(18)39)22-13-12-17-10-8-9-11-20(17)35-22/h8-14,19H,15H2,1-7H3,(H,40,41)
InChIKeyWKBQTOWZCFJTTL-UHFFFAOYSA-N
MW655.54 g/mol
LogP5.07
Rot. Bonds2

About 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid

4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid (PubChem CID 67627422) has the molecular formula C32H32Cl2N4O7 and a molecular weight of 655.54 g/mol. Its IUPAC name is 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid
PubChem CID67627422
Molecular FormulaC32H32Cl2N4O7
Molecular Weight655.54 g/mol
Exact Mass654.16
IUPAC Name4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C(=O)OC(C)(C)C)c2c1=C(Cl)C(=C1CN(C(=O)OC(C)(C)C)N(c3ccc4ccccc4n3)C1=O)C(Cl)C=2
InChIInChI=1S/C32H32Cl2N4O7/c1-16-23-21(37(26(16)28(40)41)30(43)45-32(5,6)7)14-19(33)24(25(23)34)18-15-36(29(42)44-31(2,3)4)38(27(18)39)22-13-12-17-10-8-9-11-20(17)35-22/h8-14,19H,15H2,1-7H3,(H,40,41)
InChIKeyWKBQTOWZCFJTTL-UHFFFAOYSA-N
XLogP5.07
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate
CID 18694385
tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58547533
tert-butyl N-(1-quinolin-2-ylazetidin-3-yl)carbamate
CID 58547859
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111079564
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 126476747
5-amino-4-methyl-1-quinolin-2-ylpyrazole-3-carboxylic acid
CID 82590054
ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
tert-butyl carbamate;2-phenylquinoline
CID 175279486
tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate
CID 91285014

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid (CID 67627422) is 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid is Cc1c(C(=O)O)n(C(=O)OC(C)(C)C)c2c1=C(Cl)C(=C1CN(C(=O)OC(C)(C)C)N(c3ccc4ccccc4n3)C1=O)C(Cl)C=2.
What is the InChIKey of 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid?
The InChIKey is WKBQTOWZCFJTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O7/c1-16-23-21(37(26(16)28(40)41)30(43)45-32(5,6)7)14-19(33)24(25(23)34)18-15-36(29(42)44-31(2,3)4)38(27(18)39)22-13-12-17-10-8-9-11-20(17)35-22/h8-14,19H,15H2,1-7H3,(H,40,41).
What are the key properties of 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid?
4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid has a molecular weight of 655.54 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-quinolin-2-ylpyrazolidin-4-ylidene]-6H-indole-2-carboxylic acid is sourced from PubChem (CID 67627422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).