2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

C24H26N4O3S — CID 123889472

IUPAC2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESC[C@@H]1CN(c2cccc(C3=Nc4c(cccc4C(=O)O)C3)c2)C[C@H](C)O1.Nc1nccs1
InChIInChI=1S/C21H22N2O3.C3H4N2S/c1-13-11-23(12-14(2)26-13)17-7-3-5-15(9-17)19-10-16-6-4-8-18(21(24)25)20(16)22-19;4-3-5-1-2-6-3/h3-9,13-14H,10-12H2,1-2H3,(H,24,25);1-2H,(H2,4,5)/t13-,14+;
InChIKeyYCLDUYYVRCTYFC-KAECKJJSSA-N
MW450.56 g/mol
LogP4.40
Rot. Bonds3

About 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (PubChem CID 123889472) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
PubChem CID123889472
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESC[C@@H]1CN(c2cccc(C3=Nc4c(cccc4C(=O)O)C3)c2)C[C@H](C)O1.Nc1nccs1
InChIInChI=1S/C21H22N2O3.C3H4N2S/c1-13-11-23(12-14(2)26-13)17-7-3-5-15(9-17)19-10-16-6-4-8-18(21(24)25)20(16)22-19;4-3-5-1-2-6-3/h3-9,13-14H,10-12H2,1-2H3,(H,24,25);1-2H,(H2,4,5)/t13-,14+;
InChIKeyYCLDUYYVRCTYFC-KAECKJJSSA-N
XLogP4.40
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The IUPAC name of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (CID 123889472) is 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.
What is the SMILES notation for 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The canonical SMILES for 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is C[C@@H]1CN(c2cccc(C3=Nc4c(cccc4C(=O)O)C3)c2)C[C@H](C)O1.Nc1nccs1.
What is the InChIKey of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The InChIKey is YCLDUYYVRCTYFC-KAECKJJSSA-N. The full InChI is InChI=1S/C21H22N2O3.C3H4N2S/c1-13-11-23(12-14(2)26-13)17-7-3-5-15(9-17)19-10-16-6-4-8-18(21(24)25)20(16)22-19;4-3-5-1-2-6-3/h3-9,13-14H,10-12H2,1-2H3,(H,24,25);1-2H,(H2,4,5)/t13-,14+;.
What are the key properties of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine has a molecular weight of 450.56 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is sourced from PubChem (CID 123889472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).