(3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid

C29H32Cl2N4O7 — CID 67559054

IUPAC(3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid
SMILESCN1c2cc(Cl)cc(Cl)c2/C(=C2/CN(C(=O)OC(C)(C)C)N(c3cccc(NC(=O)OC(C)(C)C)c3)C2=O)C1C(=O)O
InChIInChI=1S/C29H32Cl2N4O7/c1-28(2,3)41-26(39)32-16-9-8-10-17(13-16)35-24(36)18(14-34(35)27(40)42-29(4,5)6)21-22-19(31)11-15(30)12-20(22)33(7)23(21)25(37)38/h8-13,23H,14H2,1-7H3,(H,32,39)(H,37,38)/b21-18+
InChIKeyITKDHZXQDIRCGS-DYTRJAOYSA-N
MW619.50 g/mol
LogP6.20
Rot. Bonds3

About (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid

(3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid (PubChem CID 67559054) has the molecular formula C29H32Cl2N4O7 and a molecular weight of 619.50 g/mol. Its IUPAC name is (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid
PubChem CID67559054
Molecular FormulaC29H32Cl2N4O7
Molecular Weight619.50 g/mol
Exact Mass618.16
IUPAC Name(3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid
SMILESCN1c2cc(Cl)cc(Cl)c2/C(=C2/CN(C(=O)OC(C)(C)C)N(c3cccc(NC(=O)OC(C)(C)C)c3)C2=O)C1C(=O)O
InChIInChI=1S/C29H32Cl2N4O7/c1-28(2,3)41-26(39)32-16-9-8-10-17(13-16)35-24(36)18(14-34(35)27(40)42-29(4,5)6)21-22-19(31)11-15(30)12-20(22)33(7)23(21)25(37)38/h8-13,23H,14H2,1-7H3,(H,32,39)(H,37,38)/b21-18+
InChIKeyITKDHZXQDIRCGS-DYTRJAOYSA-N
XLogP6.20
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.50
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692932
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803967
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]carbamate
CID 113083018
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 90382991
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3H-indole-1-carboxylate
CID 153489870
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
CID 118691421
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087

Frequently Asked Questions

What is the IUPAC name of (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid?
The IUPAC name of (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid (CID 67559054) is (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid.
What is the SMILES notation for (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid?
The canonical SMILES for (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid is CN1c2cc(Cl)cc(Cl)c2/C(=C2/CN(C(=O)OC(C)(C)C)N(c3cccc(NC(=O)OC(C)(C)C)c3)C2=O)C1C(=O)O.
What is the InChIKey of (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid?
The InChIKey is ITKDHZXQDIRCGS-DYTRJAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O7/c1-28(2,3)41-26(39)32-16-9-8-10-17(13-16)35-24(36)18(14-34(35)27(40)42-29(4,5)6)21-22-19(31)11-15(30)12-20(22)33(7)23(21)25(37)38/h8-13,23H,14H2,1-7H3,(H,32,39)(H,37,38)/b21-18+.
What are the key properties of (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid?
(3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid has a molecular weight of 619.50 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,6-dichloro-1-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]-2H-indole-2-carboxylic acid is sourced from PubChem (CID 67559054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).