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

C18H25ClN2O4 — CID 175558855

IUPAC(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
SMILESCl.Cn1ccc2c(CN[C@@H](CCC(C)(C)C(=O)O)C(=O)O)cccc21
InChIInChI=1S/C18H24N2O4.ClH/c1-18(2,17(23)24)9-7-14(16(21)22)19-11-12-5-4-6-15-13(12)8-10-20(15)3;/h4-6,8,10,14,19H,7,9,11H2,1-3H3,(H,21,22)(H,23,24);1H/t14-;/m0./s1
InChIKeyLPNNXKLSCQQVKP-UQKRIMTDSA-N
MW368.86 g/mol
LogP3.03
Rot. Bonds8

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

(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride (PubChem CID 175558855) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
PubChem CID175558855
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
SMILESCl.Cn1ccc2c(CN[C@@H](CCC(C)(C)C(=O)O)C(=O)O)cccc21
InChIInChI=1S/C18H24N2O4.ClH/c1-18(2,17(23)24)9-7-14(16(21)22)19-11-12-5-4-6-15-13(12)8-10-20(15)3;/h4-6,8,10,14,19H,7,9,11H2,1-3H3,(H,21,22)(H,23,24);1H/t14-;/m0./s1
InChIKeyLPNNXKLSCQQVKP-UQKRIMTDSA-N
XLogP3.03
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
2-[(1-methylindol-3-yl)methylamino]pentanoic acid
CID 65054985
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
4-(2,2-dimethylpropyl)-1-methylindole
CID 69029951
3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
CID 79620776
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride?
The IUPAC name of (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride (CID 175558855) is (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride?
The canonical SMILES for (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride is Cl.Cn1ccc2c(CN[C@@H](CCC(C)(C)C(=O)O)C(=O)O)cccc21.
What is the InChIKey of (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride?
The InChIKey is LPNNXKLSCQQVKP-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H24N2O4.ClH/c1-18(2,17(23)24)9-7-14(16(21)22)19-11-12-5-4-6-15-13(12)8-10-20(15)3;/h4-6,8,10,14,19H,7,9,11H2,1-3H3,(H,21,22)(H,23,24);1H/t14-;/m0./s1.
What are the key properties of (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride?
(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride has a molecular weight of 368.86 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride is sourced from PubChem (CID 175558855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).