(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid

C19H28N2O2 — CID 171573417

IUPAC(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
SMILESCCn1ccc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)cccc21
InChIInChI=1S/C19H28N2O2/c1-5-21-12-10-15-14(7-6-8-17(15)21)13-20-16(18(22)23)9-11-19(2,3)4/h6-8,10,12,16,20H,5,9,11,13H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyKNUYLZSOOZQMPQ-INIZCTEOSA-N
MW316.45 g/mol
LogP4.03
Rot. Bonds7

About (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid

(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid (PubChem CID 171573417) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
PubChem CID171573417
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
SMILESCCn1ccc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)cccc21
InChIInChI=1S/C19H28N2O2/c1-5-21-12-10-15-14(7-6-8-17(15)21)13-20-16(18(22)23)9-11-19(2,3)4/h6-8,10,12,16,20H,5,9,11,13H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyKNUYLZSOOZQMPQ-INIZCTEOSA-N
XLogP4.03
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid with MolForge

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Related Compounds

(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid
CID 167496449
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
CID 175558855
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
(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
3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
CID 79620776
2-[(1-methylindol-3-yl)methylamino]pentanoic acid
CID 65054985
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid (CID 171573417) is (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid is CCn1ccc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)cccc21.
What is the InChIKey of (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid?
The InChIKey is KNUYLZSOOZQMPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-5-21-12-10-15-14(7-6-8-17(15)21)13-20-16(18(22)23)9-11-19(2,3)4/h6-8,10,12,16,20H,5,9,11,13H2,1-4H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid?
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid has a molecular weight of 316.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 171573417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).