4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid

C19H15Cl2NO4 — CID 155367666

IUPAC4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(O[C@H]2CCOC2)c2c(Cl)c(Cl)ccc2n1-c1ccccc1
InChIInChI=1S/C19H15Cl2NO4/c20-13-6-7-14-15(16(13)21)18(26-12-8-9-25-10-12)17(19(23)24)22(14)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,23,24)/t12-/m0/s1
InChIKeyYGOXKNWWMMJXJW-LBPRGKRZSA-N
MW392.24 g/mol
LogP4.80
Rot. Bonds4

About 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid

4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid (PubChem CID 155367666) has the molecular formula C19H15Cl2NO4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid
PubChem CID155367666
Molecular FormulaC19H15Cl2NO4
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(O[C@H]2CCOC2)c2c(Cl)c(Cl)ccc2n1-c1ccccc1
InChIInChI=1S/C19H15Cl2NO4/c20-13-6-7-14-15(16(13)21)18(26-12-8-9-25-10-12)17(19(23)24)22(14)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,23,24)/t12-/m0/s1
InChIKeyYGOXKNWWMMJXJW-LBPRGKRZSA-N
XLogP4.80
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-Butyl-phenyl)-5-chloro-3-(4-chloro-3-trifluoromethyl-phenoxy)-1H-indole-2-carboxylic acid
CID 44404714
1-(3,4-Dichloro-benzyl)-3-methoxy-1H-indole-2-carboxylic acid
CID 44353190
1-(4-tert-Butyl-phenyl)-5-chloro-3-(3-trifluoromethyl-phenoxy)-1H-indole-2-carboxylic acid
CID 44404704
1H-Indole-2-carboxylic acid, 5-chloro-1-(2-(dimethylamino)ethyl)-3-ethoxy-, methyl ester, hydrochloride
CID 3060291
1-[(3,4-Dichlorophenyl)methyl]-5-hydroxy-3-methoxyindole-2-carboxylic acid
CID 9799255
8-Chloro-4,5-dihydro-5-methyl-4-oxopyrano[3,2-b]indole-2-carboxylic acid
CID 12628430
5-Chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid
CID 146174058
5-Chloro-1-(4-chlorophenyl)-3-(4-iodophenoxy)indole-2-carboxylic acid
CID 168271349
1-[(4-Tert-butylphenyl)methyl]-5-chloro-3-(4-iodophenoxy)indole-2-carboxylic acid
CID 168277526
5-Chloro-3-(4-iodophenoxy)-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 168280726
5-Chloro-1-[(4-chlorophenyl)methyl]-3-(3-iodophenoxy)indole-2-carboxylic acid
CID 168281342
5-Chloro-1-[(3,4-dichlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carboxylic acid
CID 168297291

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid?
The IUPAC name of 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid (CID 155367666) is 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid.
What is the SMILES notation for 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid?
The canonical SMILES for 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid is O=C(O)c1c(O[C@H]2CCOC2)c2c(Cl)c(Cl)ccc2n1-c1ccccc1.
What is the InChIKey of 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid?
The InChIKey is YGOXKNWWMMJXJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15Cl2NO4/c20-13-6-7-14-15(16(13)21)18(26-12-8-9-25-10-12)17(19(23)24)22(14)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,23,24)/t12-/m0/s1.
What are the key properties of 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid?
4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid has a molecular weight of 392.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid is sourced from PubChem (CID 155367666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).