5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid

C17H25N3O2 — CID 175558811

IUPAC5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
SMILESCn1ncc2c(CNC(CCC(C)(C)C)C(=O)O)cccc21
InChIInChI=1S/C17H25N3O2/c1-17(2,3)9-8-14(16(21)22)18-10-12-6-5-7-15-13(12)11-19-20(15)4/h5-7,11,14,18H,8-10H2,1-4H3,(H,21,22)
InChIKeyTXCMXEQYNPBJPR-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.94
Rot. Bonds6

About 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid

5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid (PubChem CID 175558811) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
PubChem CID175558811
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
SMILESCn1ncc2c(CNC(CCC(C)(C)C)C(=O)O)cccc21
InChIInChI=1S/C17H25N3O2/c1-17(2,3)9-8-14(16(21)22)18-10-12-6-5-7-15-13(12)11-19-20(15)4/h5-7,11,14,18H,8-10H2,1-4H3,(H,21,22)
InChIKeyTXCMXEQYNPBJPR-UHFFFAOYSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid
CID 167496449
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
CID 171573417
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
CID 175558855
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid
CID 175558847
2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 174215767
5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
CID 175558789
2-[(1-methylindol-3-yl)methylamino]pentanoic acid
CID 65054985
5,5-dimethyl-2-(quinolin-2-ylmethylamino)hexanoic acid
CID 175558784

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid (CID 175558811) is 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid is Cn1ncc2c(CNC(CCC(C)(C)C)C(=O)O)cccc21.
What is the InChIKey of 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid?
The InChIKey is TXCMXEQYNPBJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)9-8-14(16(21)22)18-10-12-6-5-7-15-13(12)11-19-20(15)4/h5-7,11,14,18H,8-10H2,1-4H3,(H,21,22).
What are the key properties of 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid?
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid has a molecular weight of 303.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid is sourced from PubChem (CID 175558811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).