(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid

C21H21N3O2 — CID 124815638

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid
SMILESCn1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc21
InChIInChI=1S/C21H21N3O2/c1-24-13-15(17-7-3-5-9-20(17)24)12-23-19(21(25)26)10-14-11-22-18-8-4-2-6-16(14)18/h2-9,11,13,19,22-23H,10,12H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyFZUXGFDPLIXPCE-IBGZPJMESA-N
MW347.42 g/mol
LogP3.45
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid (PubChem CID 124815638) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid
PubChem CID124815638
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid
SMILESCn1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc21
InChIInChI=1S/C21H21N3O2/c1-24-13-15(17-7-3-5-9-20(17)24)12-23-19(21(25)26)10-14-11-22-18-8-4-2-6-16(14)18/h2-9,11,13,19,22-23H,10,12H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyFZUXGFDPLIXPCE-IBGZPJMESA-N
XLogP3.45
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124780985
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-[(1-methylindol-3-yl)methylamino]pentanoic acid
CID 65054985
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
3-(1H-indol-3-yl)-2-[(1-methylpyrrol-2-yl)methylamino]propanamide
CID 177167804
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid (CID 124815638) is (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid is Cn1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid?
The InChIKey is FZUXGFDPLIXPCE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24-13-15(17-7-3-5-9-20(17)24)12-23-19(21(25)26)10-14-11-22-18-8-4-2-6-16(14)18/h2-9,11,13,19,22-23H,10,12H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid has a molecular weight of 347.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 124815638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).