6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid

C19H18ClNO3 — CID 127053023

IUPAC6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)(O)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClNO3/c1-19(2,24)14-6-3-12(4-7-14)11-21-16-10-15(20)8-5-13(16)9-17(21)18(22)23/h3-10,24H,11H2,1-2H3,(H,22,23)
InChIKeyHGKOGVHXYJSOKD-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.27
Rot. Bonds4

About 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid

6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 127053023) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID127053023
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)(O)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H18ClNO3/c1-19(2,24)14-6-3-12(4-7-14)11-21-16-10-15(20)8-5-13(16)9-17(21)18(22)23/h3-10,24H,11H2,1-2H3,(H,22,23)
InChIKeyHGKOGVHXYJSOKD-UHFFFAOYSA-N
XLogP4.27
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid
CID 127048631
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 141247478
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
4-[(4-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylic acid
CID 122176392
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 67665431
6-chloro-1-[2-[tri(propan-2-yl)silylmethoxy]ethyl]indole-2-carboxylic acid
CID 23510267
1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-hydroxyindole-2-carboxylic acid
CID 10291672
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
1-benzyl-6-chloro-2-methylindole
CID 121404424
1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid
CID 141037211

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid (CID 127053023) is 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid is CC(C)(O)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is HGKOGVHXYJSOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-19(2,24)14-6-3-12(4-7-14)11-21-16-10-15(20)8-5-13(16)9-17(21)18(22)23/h3-10,24H,11H2,1-2H3,(H,22,23).
What are the key properties of 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid?
6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 127053023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).