1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid

C32H32Cl2N4O3 — CID 67527813

IUPAC1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCn1ccc2cccc(C(=O)O)c21
InChIInChI=1S/C32H32Cl2N4O3/c1-20(2)25-18-35-38(31-26(33)9-6-10-27(31)34)29(25)19-41-23-11-12-28(21(3)17-23)36(4)15-16-37-14-13-22-7-5-8-24(30(22)37)32(39)40/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,39,40)
InChIKeyOKSCYRBBLSGVFI-UHFFFAOYSA-N
MW591.54 g/mol
LogP7.98
Rot. Bonds10

About 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid

1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid (PubChem CID 67527813) has the molecular formula C32H32Cl2N4O3 and a molecular weight of 591.54 g/mol. Its IUPAC name is 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid
PubChem CID67527813
Molecular FormulaC32H32Cl2N4O3
Molecular Weight591.54 g/mol
Exact Mass590.19
IUPAC Name1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCn1ccc2cccc(C(=O)O)c21
InChIInChI=1S/C32H32Cl2N4O3/c1-20(2)25-18-35-38(31-26(33)9-6-10-27(31)34)29(25)19-41-23-11-12-28(21(3)17-23)36(4)15-16-37-14-13-22-7-5-8-24(30(22)37)32(39)40/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,39,40)
InChIKeyOKSCYRBBLSGVFI-UHFFFAOYSA-N
XLogP7.98
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid?
The IUPAC name of 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid (CID 67527813) is 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid?
The canonical SMILES for 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCn1ccc2cccc(C(=O)O)c21.
What is the InChIKey of 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid?
The InChIKey is OKSCYRBBLSGVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O3/c1-20(2)25-18-35-38(31-26(33)9-6-10-27(31)34)29(25)19-41-23-11-12-28(21(3)17-23)36(4)15-16-37-14-13-22-7-5-8-24(30(22)37)32(39)40/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,39,40).
What are the key properties of 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid?
1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid has a molecular weight of 591.54 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid is sourced from PubChem (CID 67527813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).