2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

C23H22F2N4O3S — CID 123344718

IUPAC2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C(O)c1cccc2c1N=C(c1ccc(N3CCOCC3)cc1C(F)F)C2
InChIInChI=1S/C20H18F2N2O3.C3H4N2S/c21-19(22)16-11-13(24-6-8-27-9-7-24)4-5-14(16)17-10-12-2-1-3-15(20(25)26)18(12)23-17;4-3-5-1-2-6-3/h1-5,11,19H,6-10H2,(H,25,26);1-2H,(H2,4,5)
InChIKeyZKMPUMUTOUVJII-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.56
Rot. Bonds4

About 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (PubChem CID 123344718) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
PubChem CID123344718
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C(O)c1cccc2c1N=C(c1ccc(N3CCOCC3)cc1C(F)F)C2
InChIInChI=1S/C20H18F2N2O3.C3H4N2S/c21-19(22)16-11-13(24-6-8-27-9-7-24)4-5-14(16)17-10-12-2-1-3-15(20(25)26)18(12)23-17;4-3-5-1-2-6-3/h1-5,11,19H,6-10H2,(H,25,26);1-2H,(H2,4,5)
InChIKeyZKMPUMUTOUVJII-UHFFFAOYSA-N
XLogP4.56
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58278925
2-[2-(difluoromethyl)-5-methylphenyl]-5-morpholin-4-yl-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 157662727
3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162621508
4-(Morpholin-4-ylmethyl)-2-(1,3-thiazol-2-ylamino)benzoic acid
CID 88141259
2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
CID 123781886
2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
CID 123889472
2-(2-methylphenyl)-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
CID 123976011
2-(2-methylphenyl)-5-morpholin-4-yl-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-5-morpholin-4-yl-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
CID 158673114
2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
CID 160957646

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The IUPAC name of 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (CID 123344718) is 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The canonical SMILES for 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is Nc1nccs1.O=C(O)c1cccc2c1N=C(c1ccc(N3CCOCC3)cc1C(F)F)C2.
What is the InChIKey of 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The InChIKey is ZKMPUMUTOUVJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3.C3H4N2S/c21-19(22)16-11-13(24-6-8-27-9-7-24)4-5-14(16)17-10-12-2-1-3-15(20(25)26)18(12)23-17;4-3-5-1-2-6-3/h1-5,11,19H,6-10H2,(H,25,26);1-2H,(H2,4,5).
What are the key properties of 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine has a molecular weight of 472.52 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is sourced from PubChem (CID 123344718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).