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

C24H22Cl2N4O5 — CID 70298503

IUPAC3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C/C(=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccc(N)cc1
InChIInChI=1S/C24H22Cl2N4O5/c1-24(2,3)35-23(34)29-11-12(21(31)30(29)15-6-4-14(27)5-7-15)8-16-19-17(26)9-13(25)10-18(19)28-20(16)22(32)33/h4-10,28H,11,27H2,1-3H3,(H,32,33)/b12-8-
InChIKeyIPCMHHZCZBQCGC-WQLSENKSSA-N
MW517.37 g/mol
LogP5.34
Rot. Bonds3

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

3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 70298503) has the molecular formula C24H22Cl2N4O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID70298503
Molecular FormulaC24H22Cl2N4O5
Molecular Weight517.37 g/mol
Exact Mass516.10
IUPAC Name3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C/C(=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccc(N)cc1
InChIInChI=1S/C24H22Cl2N4O5/c1-24(2,3)35-23(34)29-11-12(21(31)30(29)15-6-4-14(27)5-7-15)8-16-19-17(26)9-13(25)10-18(19)28-20(16)22(32)33/h4-10,28H,11,27H2,1-3H3,(H,32,33)/b12-8-
InChIKeyIPCMHHZCZBQCGC-WQLSENKSSA-N
XLogP5.34
TPSA128.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid (CID 70298503) is 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N1C/C(=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccc(N)cc1.
What is the InChIKey of 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is IPCMHHZCZBQCGC-WQLSENKSSA-N. The full InChI is InChI=1S/C24H22Cl2N4O5/c1-24(2,3)35-23(34)29-11-12(21(31)30(29)15-6-4-14(27)5-7-15)8-16-19-17(26)9-13(25)10-18(19)28-20(16)22(32)33/h4-10,28H,11,27H2,1-3H3,(H,32,33)/b12-8-.
What are the key properties of 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid?
3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 517.37 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[2-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 70298503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).