5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid

C24H19Cl2NO4 — CID 69379961

IUPAC5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2c(C(=O)O)[nH]c3ccc(Oc4ccc(Cl)c(Cl)c4)cc23)cc1
InChIInChI=1S/C24H19Cl2NO4/c1-13(2)30-15-5-3-14(4-6-15)22-18-11-16(8-10-21(18)27-23(22)24(28)29)31-17-7-9-19(25)20(26)12-17/h3-13,27H,1-2H3,(H,28,29)
InChIKeyWYHNCIHTAXWRLU-UHFFFAOYSA-N
MW456.33 g/mol
LogP7.42
Rot. Bonds6

About 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid

5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid (PubChem CID 69379961) has the molecular formula C24H19Cl2NO4 and a molecular weight of 456.33 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid
PubChem CID69379961
Molecular FormulaC24H19Cl2NO4
Molecular Weight456.33 g/mol
Exact Mass455.07
IUPAC Name5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2c(C(=O)O)[nH]c3ccc(Oc4ccc(Cl)c(Cl)c4)cc23)cc1
InChIInChI=1S/C24H19Cl2NO4/c1-13(2)30-15-5-3-14(4-6-15)22-18-11-16(8-10-21(18)27-23(22)24(28)29)31-17-7-9-19(25)20(26)12-17/h3-13,27H,1-2H3,(H,28,29)
InChIKeyWYHNCIHTAXWRLU-UHFFFAOYSA-N
XLogP7.42
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-naphthalen-2-yl-5-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid
CID 69355965
ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
CID 69382649
acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
CID 87803026
4-(3,4-dichlorophenoxy)-2-propan-2-yloxyaniline
CID 83002626
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
CID 69492243
3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
CID 69469487
5-methoxy-3-propan-2-yloxy-1H-indole-2-carboxamide
CID 10753063
3-(3,4-dichlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 100595712
6-chloro-3-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 10469448
(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone
CID 122553590

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid (CID 69379961) is 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid is CC(C)Oc1ccc(-c2c(C(=O)O)[nH]c3ccc(Oc4ccc(Cl)c(Cl)c4)cc23)cc1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is WYHNCIHTAXWRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO4/c1-13(2)30-15-5-3-14(4-6-15)22-18-11-16(8-10-21(18)27-23(22)24(28)29)31-17-7-9-19(25)20(26)12-17/h3-13,27H,1-2H3,(H,28,29).
What are the key properties of 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid?
5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 456.33 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69379961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).