4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid

C19H16Cl2N2O3 — CID 155367263

IUPAC4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(C2COCCN2)c2c(Cl)c(Cl)ccc2n1-c1ccccc1
InChIInChI=1S/C19H16Cl2N2O3/c20-12-6-7-14-16(17(12)21)15(13-10-26-9-8-22-13)18(19(24)25)23(14)11-4-2-1-3-5-11/h1-7,13,22H,8-10H2,(H,24,25)
InChIKeyAGINWHOIMICCHU-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.30
Rot. Bonds3

About 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid

4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid (PubChem CID 155367263) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid
PubChem CID155367263
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(C2COCCN2)c2c(Cl)c(Cl)ccc2n1-c1ccccc1
InChIInChI=1S/C19H16Cl2N2O3/c20-12-6-7-14-16(17(12)21)15(13-10-26-9-8-22-13)18(19(24)25)23(14)11-4-2-1-3-5-11/h1-7,13,22H,8-10H2,(H,24,25)
InChIKeyAGINWHOIMICCHU-UHFFFAOYSA-N
XLogP4.30
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dichloro-3-[(3S)-oxolan-3-yl]oxy-1-phenylindole-2-carboxylic acid
CID 155367666
(3R)-3-(2,3-dichloro-6-fluorophenyl)morpholine;hydrochloride
CID 171192935
(3R)-3-(2,6-dichlorophenyl)morpholine;hydrochloride
CID 171192450
3-fluoro-2-morpholin-3-ylbenzoic acid
CID 154430314
3-bromo-6-chloro-2-[(3S)-morpholin-3-yl]phenol
CID 131447436
(3S)-3-(2-chloro-6-methylphenyl)morpholine
CID 131168891
(3R)-3-(3-chloro-2,6-difluorophenyl)morpholine
CID 131546881
3-(2,5-dichlorophenyl)morpholine
CID 126971180
4-morpholin-3-ylbenzoic acid
CID 83439810
(3R)-3-(2-chloro-3,6-difluorophenyl)morpholine
CID 97291243
(3S)-4-benzyl-3-[(3S)-morpholin-3-yl]morpholine
CID 16742169
methyl 4-chloro-5-fluoro-3-morpholin-4-yl-1-phenylindole-2-carboxylate
CID 155377011

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid?
The IUPAC name of 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid (CID 155367263) is 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid.
What is the SMILES notation for 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid?
The canonical SMILES for 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid is O=C(O)c1c(C2COCCN2)c2c(Cl)c(Cl)ccc2n1-c1ccccc1.
What is the InChIKey of 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid?
The InChIKey is AGINWHOIMICCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c20-12-6-7-14-16(17(12)21)15(13-10-26-9-8-22-13)18(19(24)25)23(14)11-4-2-1-3-5-11/h1-7,13,22H,8-10H2,(H,24,25).
What are the key properties of 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid?
4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid has a molecular weight of 391.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-morpholin-3-yl-1-phenylindole-2-carboxylic acid is sourced from PubChem (CID 155367263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).