5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid

C22H25N3O3 — CID 171774749

IUPAC5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid
SMILESCC1CN(c2ccc(Nc3ccc4c(c3)c(C(=O)O)cn4C)cc2)CC(C)O1
InChIInChI=1S/C22H25N3O3/c1-14-11-25(12-15(2)28-14)18-7-4-16(5-8-18)23-17-6-9-21-19(10-17)20(22(26)27)13-24(21)3/h4-10,13-15,23H,11-12H2,1-3H3,(H,26,27)
InChIKeyWWRBPBXQWRCWMC-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.23
Rot. Bonds4

About 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid

5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid (PubChem CID 171774749) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid
PubChem CID171774749
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid
SMILESCC1CN(c2ccc(Nc3ccc4c(c3)c(C(=O)O)cn4C)cc2)CC(C)O1
InChIInChI=1S/C22H25N3O3/c1-14-11-25(12-15(2)28-14)18-7-4-16(5-8-18)23-17-6-9-21-19(10-17)20(22(26)27)13-24(21)3/h4-10,13-15,23H,11-12H2,1-3H3,(H,26,27)
InChIKeyWWRBPBXQWRCWMC-UHFFFAOYSA-N
XLogP4.23
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-ethyl-3-methylbenzimidazol-2-one
CID 175556001
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide
CID 95302613
5-cyclopropyl-2-[[1-methyl-3-(4-methylphenyl)indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90153179
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanesulfonamide
CID 7068957
1-methyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylic acid
CID 82249897
3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560492
2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal
CID 167300392
1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea
CID 91231245

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid?
The IUPAC name of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid (CID 171774749) is 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid is CC1CN(c2ccc(Nc3ccc4c(c3)c(C(=O)O)cn4C)cc2)CC(C)O1.
What is the InChIKey of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid?
The InChIKey is WWRBPBXQWRCWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-11-25(12-15(2)28-14)18-7-4-16(5-8-18)23-17-6-9-21-19(10-17)20(22(26)27)13-24(21)3/h4-10,13-15,23H,11-12H2,1-3H3,(H,26,27).
What are the key properties of 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid?
5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 171774749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).