benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid

C20H24N2O2 — CID 174391418

IUPACbenzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
SMILESCN(C)C(C)(Cc1c[nH]c2ccccc12)C(=O)O.c1ccccc1
InChIInChI=1S/C14H18N2O2.C6H6/c1-14(13(17)18,16(2)3)8-10-9-15-12-7-5-4-6-11(10)12;1-2-4-6-5-3-1/h4-7,9,15H,8H2,1-3H3,(H,17,18);1-6H
InChIKeyLEKWQBVNXXWTAH-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.80
Rot. Bonds4

About benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid

benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 174391418) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Namebenzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID174391418
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namebenzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
SMILESCN(C)C(C)(Cc1c[nH]c2ccccc12)C(=O)O.c1ccccc1
InChIInChI=1S/C14H18N2O2.C6H6/c1-14(13(17)18,16(2)3)8-10-9-15-12-7-5-4-6-11(10)12;1-2-4-6-5-3-1/h4-7,9,15H,8H2,1-3H3,(H,17,18);1-6H
InChIKeyLEKWQBVNXXWTAH-UHFFFAOYSA-N
XLogP3.80
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
CID 172578399
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
CID 156836272
CID 156836272
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089

Frequently Asked Questions

What is the IUPAC name of benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid (CID 174391418) is benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid is CN(C)C(C)(Cc1c[nH]c2ccccc12)C(=O)O.c1ccccc1.
What is the InChIKey of benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is LEKWQBVNXXWTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C6H6/c1-14(13(17)18,16(2)3)8-10-9-15-12-7-5-4-6-11(10)12;1-2-4-6-5-3-1/h4-7,9,15H,8H2,1-3H3,(H,17,18);1-6H.
What are the key properties of benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid?
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 174391418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).