3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

C21H20ClNO3 — CID 69242980

IUPAC3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3ccc(C4CC4)cc32)cc1
InChIInChI=1S/C21H20ClNO3/c1-12(2)26-16-8-6-15(7-9-16)23-18-11-14(13-3-4-13)5-10-17(18)19(22)20(23)21(24)25/h5-13H,3-4H2,1-2H3,(H,24,25)
InChIKeyXGRMFPYUGLHYIM-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.65
Rot. Bonds5

About 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (PubChem CID 69242980) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
PubChem CID69242980
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3ccc(C4CC4)cc32)cc1
InChIInChI=1S/C21H20ClNO3/c1-12(2)26-16-8-6-15(7-9-16)23-18-11-14(13-3-4-13)5-10-17(18)19(22)20(23)21(24)25/h5-13H,3-4H2,1-2H3,(H,24,25)
InChIKeyXGRMFPYUGLHYIM-UHFFFAOYSA-N
XLogP5.65
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 69240400
ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68696654
1-naphthalen-2-yl-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 86620894
(4-cyclopropyl-2-hydroxyphenyl)-(2-hydroxy-4-propan-2-yloxyphenyl)methanone;2-methylpropane
CID 143308390
ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 69242063
3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid
CID 68964379
N-methyl-4-(4-propan-2-yloxyphenyl)cyclohexan-1-amine
CID 116962676
5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 87466919
[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride
CID 86628823
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653
5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
CID 173086281
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (CID 69242980) is 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3ccc(C4CC4)cc32)cc1.
What is the InChIKey of 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The InChIKey is XGRMFPYUGLHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-12(2)26-16-8-6-15(7-9-16)23-18-11-14(13-3-4-13)5-10-17(18)19(22)20(23)21(24)25/h5-13H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 69242980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).