6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid

C29H26Cl2N4O3 — CID 68535036

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C29H26Cl2N4O3/c1-16(2)27-26(35(33-32-27)28-23(30)6-5-7-24(28)31)15-38-19-9-11-20(17(3)12-19)18-8-10-21-22(29(36)37)14-34(4)25(21)13-18/h5-14,16H,15H2,1-4H3,(H,36,37)
InChIKeyTVTIDIKSRVQNKV-UHFFFAOYSA-N
MW549.46 g/mol
LogP7.44
Rot. Bonds7

About 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (PubChem CID 68535036) has the molecular formula C29H26Cl2N4O3 and a molecular weight of 549.46 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
PubChem CID68535036
Molecular FormulaC29H26Cl2N4O3
Molecular Weight549.46 g/mol
Exact Mass548.14
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C29H26Cl2N4O3/c1-16(2)27-26(35(33-32-27)28-23(30)6-5-7-24(28)31)15-38-19-9-11-20(17(3)12-19)18-8-10-21-22(29(36)37)14-34(4)25(21)13-18/h5-14,16H,15H2,1-4H3,(H,36,37)
InChIKeyTVTIDIKSRVQNKV-UHFFFAOYSA-N
XLogP7.44
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzoxazole-3-carboxylic acid
CID 67528696
6-[4-[[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 25220917
1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanol
CID 66704171
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
CID 68530192
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 24752299
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862820
2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 68536383
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
CID 66704243
6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 68532364
5-[(3-chlorophenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-yltriazole
CID 141189707
2-[6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindol-3-yl]acetic acid
CID 24752300
1-(2,6-dichlorophenyl)-5-[(4-iodophenoxy)methyl]-4-propan-2-yltriazole
CID 66704314

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (CID 68535036) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The InChIKey is TVTIDIKSRVQNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3/c1-16(2)27-26(35(33-32-27)28-23(30)6-5-7-24(28)31)15-38-19-9-11-20(17(3)12-19)18-8-10-21-22(29(36)37)14-34(4)25(21)13-18/h5-14,16H,15H2,1-4H3,(H,36,37).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 549.46 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 68535036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).