2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid

C20H32N2O5S — CID 175558847

IUPAC2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(CNC(CCC(C)(C)C)C(=O)O)c2ccn(C)c12
InChIInChI=1S/C19H28N2O2.CH4O3S/c1-13-6-7-14(15-9-11-21(5)17(13)15)12-20-16(18(22)23)8-10-19(2,3)4;1-5(2,3)4/h6-7,9,11,16,20H,8,10,12H2,1-5H3,(H,22,23);1H3,(H,2,3,4)
InChIKeyNYCNOGKHQQRNMS-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.36
Rot. Bonds6

About 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid

2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid (PubChem CID 175558847) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid
PubChem CID175558847
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Name2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(CNC(CCC(C)(C)C)C(=O)O)c2ccn(C)c12
InChIInChI=1S/C19H28N2O2.CH4O3S/c1-13-6-7-14(15-9-11-21(5)17(13)15)12-20-16(18(22)23)8-10-19(2,3)4;1-5(2,3)4/h6-7,9,11,16,20H,8,10,12H2,1-5H3,(H,22,23);1H3,(H,2,3,4)
InChIKeyNYCNOGKHQQRNMS-UHFFFAOYSA-N
XLogP3.36
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
CID 175558855
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
CID 175558789
5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
CID 174219512
(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
CID 170974045
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
CID 167496418

Frequently Asked Questions

What is the IUPAC name of 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid?
The IUPAC name of 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid (CID 175558847) is 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid.
What is the SMILES notation for 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid?
The canonical SMILES for 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(CNC(CCC(C)(C)C)C(=O)O)c2ccn(C)c12.
What is the InChIKey of 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid?
The InChIKey is NYCNOGKHQQRNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.CH4O3S/c1-13-6-7-14(15-9-11-21(5)17(13)15)12-20-16(18(22)23)8-10-19(2,3)4;1-5(2,3)4/h6-7,9,11,16,20H,8,10,12H2,1-5H3,(H,22,23);1H3,(H,2,3,4).
What are the key properties of 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid?
2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid has a molecular weight of 412.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid is sourced from PubChem (CID 175558847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).