2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione

C17H14N2O3 — CID 54352846

IUPAC2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C17H14N2O3/c18-14(17(22)13-8-11(20)5-6-16(13)21)7-10-9-19-15-4-2-1-3-12(10)15/h1-6,8-9,14,19H,7,18H2/t14-/m0/s1
InChIKeyUGZICRYULNMXGP-AWEZNQCLSA-N
MW294.31 g/mol
LogP1.24
Rot. Bonds4

About 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione

2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 54352846) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID54352846
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C17H14N2O3/c18-14(17(22)13-8-11(20)5-6-16(13)21)7-10-9-19-15-4-2-1-3-12(10)15/h1-6,8-9,14,19H,7,18H2/t14-/m0/s1
InChIKeyUGZICRYULNMXGP-AWEZNQCLSA-N
XLogP1.24
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-1-(2-sulfanylphenyl)propan-1-one
CID 141140938
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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
(2S)-2-amino-5-hydroperoxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
CID 87588395
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione (CID 54352846) is 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UGZICRYULNMXGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-14(17(22)13-8-11(20)5-6-16(13)21)7-10-9-19-15-4-2-1-3-12(10)15/h1-6,8-9,14,19H,7,18H2/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione?
2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 294.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54352846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).