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

C18H26N2O2 — CID 167496449

IUPAC(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid
SMILESCn1ccc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)cccc21
InChIInChI=1S/C18H26N2O2/c1-18(2,3)10-8-15(17(21)22)19-12-13-6-5-7-16-14(13)9-11-20(16)4/h5-7,9,11,15,19H,8,10,12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyCQOVSYQPXXMKNX-HNNXBMFYSA-N
MW302.42 g/mol
LogP3.55
Rot. Bonds6

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

(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid (PubChem CID 167496449) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid
PubChem CID167496449
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid
SMILESCn1ccc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)cccc21
InChIInChI=1S/C18H26N2O2/c1-18(2,3)10-8-15(17(21)22)19-12-13-6-5-7-16-14(13)9-11-20(16)4/h5-7,9,11,15,19H,8,10,12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyCQOVSYQPXXMKNX-HNNXBMFYSA-N
XLogP3.55
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid with MolForge

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Related Compounds

(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
CID 175558855
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
CID 171573417
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
2-[(1,7-dimethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid;methanesulfonic acid
CID 175558847
(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-methylindol-3-yl)methylamino]pentanoic acid
CID 65054985
2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 174215767
4-(2,2-dimethylpropyl)-1-methylindole
CID 69029951
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid (CID 167496449) is (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid is Cn1ccc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)cccc21.
What is the InChIKey of (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid?
The InChIKey is CQOVSYQPXXMKNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)10-8-15(17(21)22)19-12-13-6-5-7-16-14(13)9-11-20(16)4/h5-7,9,11,15,19H,8,10,12H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid?
(2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid has a molecular weight of 302.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[(1-methylindol-4-yl)methylamino]hexanoic acid is sourced from PubChem (CID 167496449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).