1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid

C32H32Cl2N4O3 — CID 67527852

IUPAC1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(N)CCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C32H32Cl2N4O3/c1-19(2)25-17-36-38(31-26(33)5-4-6-27(31)34)30(25)18-41-23-8-9-24(20(3)15-23)28(35)12-14-37-13-11-21-16-22(32(39)40)7-10-29(21)37/h4-11,13,15-17,19,28H,12,14,18,35H2,1-3H3,(H,39,40)
InChIKeyVZTSAYPILBGIJM-UHFFFAOYSA-N
MW591.54 g/mol
LogP7.93
Rot. Bonds10

About 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid

1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid (PubChem CID 67527852) has the molecular formula C32H32Cl2N4O3 and a molecular weight of 591.54 g/mol. Its IUPAC name is 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid
PubChem CID67527852
Molecular FormulaC32H32Cl2N4O3
Molecular Weight591.54 g/mol
Exact Mass590.19
IUPAC Name1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(N)CCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C32H32Cl2N4O3/c1-19(2)25-17-36-38(31-26(33)5-4-6-27(31)34)30(25)18-41-23-8-9-24(20(3)15-23)28(35)12-14-37-13-11-21-16-22(32(39)40)7-10-29(21)37/h4-11,13,15-17,19,28H,12,14,18,35H2,1-3H3,(H,39,40)
InChIKeyVZTSAYPILBGIJM-UHFFFAOYSA-N
XLogP7.93
TPSA95.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]benzoic acid
CID 67528330
1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid
CID 67527813
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanol
CID 67529131
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
CID 67529062
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
CID 67527777
3-[[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]-5-methylbenzoic acid
CID 142786781
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid
CID 67528315
3-[1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
CID 67528814
3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]butyl 4-methylbenzenesulfonate
CID 141265740
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
CID 67527727
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-5-methylbenzoic acid
CID 24780646

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid (CID 67527852) is 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(N)CCn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid?
The InChIKey is VZTSAYPILBGIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O3/c1-19(2)25-17-36-38(31-26(33)5-4-6-27(31)34)30(25)18-41-23-8-9-24(20(3)15-23)28(35)12-14-37-13-11-21-16-22(32(39)40)7-10-29(21)37/h4-11,13,15-17,19,28H,12,14,18,35H2,1-3H3,(H,39,40).
What are the key properties of 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid?
1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid has a molecular weight of 591.54 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propyl]indole-5-carboxylic acid is sourced from PubChem (CID 67527852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).