2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid

C22H21N3O3 — CID 51362594

IUPAC2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N(Cc1c[nH]c2ccccc12)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H21N3O3/c1-14(26)25(13-16-12-24-20-9-5-3-7-18(16)20)21(22(27)28)10-15-11-23-19-8-4-2-6-17(15)19/h2-9,11-12,21,23-24H,10,13H2,1H3,(H,27,28)
InChIKeyVVLGREVKXJSUPF-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.69
Rot. Bonds6

About 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51362594) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51362594
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N(Cc1c[nH]c2ccccc12)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H21N3O3/c1-14(26)25(13-16-12-24-20-9-5-3-7-18(16)20)21(22(27)28)10-15-11-23-19-8-4-2-6-17(15)19/h2-9,11-12,21,23-24H,10,13H2,1H3,(H,27,28)
InChIKeyVVLGREVKXJSUPF-UHFFFAOYSA-N
XLogP3.69
TPSA89.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155269443
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 141149852

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 51362594) is 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)N(Cc1c[nH]c2ccccc12)C(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is VVLGREVKXJSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(26)25(13-16-12-24-20-9-5-3-7-18(16)20)21(22(27)28)10-15-11-23-19-8-4-2-6-17(15)19/h2-9,11-12,21,23-24H,10,13H2,1H3,(H,27,28).
What are the key properties of 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 375.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51362594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).