2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid

C23H25N3O6 — CID 4839806

IUPAC2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
SMILESCOc1cc(OC)c2cc(C(=O)NC(C)C(=O)NC(C(=O)O)c3ccccc3)n(C)c2c1
InChIInChI=1S/C23H25N3O6/c1-13(21(27)25-20(23(29)30)14-8-6-5-7-9-14)24-22(28)18-12-16-17(26(18)2)10-15(31-3)11-19(16)32-4/h5-13,20H,1-4H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyQGYIFXFMUHEGDL-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.26
Rot. Bonds8

About 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid

2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid (PubChem CID 4839806) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
PubChem CID4839806
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
SMILESCOc1cc(OC)c2cc(C(=O)NC(C)C(=O)NC(C(=O)O)c3ccccc3)n(C)c2c1
InChIInChI=1S/C23H25N3O6/c1-13(21(27)25-20(23(29)30)14-8-6-5-7-9-14)24-22(28)18-12-16-17(26(18)2)10-15(31-3)11-19(16)32-4/h5-13,20H,1-4H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyQGYIFXFMUHEGDL-UHFFFAOYSA-N
XLogP2.26
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethoxy-1-methyl-N-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 56737830
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,6-dimethoxy-1-methylindole-2-carboxamide
CID 51819685
2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
CID 4837794
4,6-dimethoxy-1-methyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 29132066
(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid
CID 7070161
2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 4868507
(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid
CID 110835775
(2R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-phenylacetic acid
CID 61143788
(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
CID 119372607
N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]-4,6-dimethoxy-1-methylindole-2-carboxamide
CID 42537935
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
3-methoxy-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]benzamide
CID 122195499

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?
The IUPAC name of 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid (CID 4839806) is 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid is COc1cc(OC)c2cc(C(=O)NC(C)C(=O)NC(C(=O)O)c3ccccc3)n(C)c2c1.
What is the InChIKey of 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?
The InChIKey is QGYIFXFMUHEGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-13(21(27)25-20(23(29)30)14-8-6-5-7-9-14)24-22(28)18-12-16-17(26(18)2)10-15(31-3)11-19(16)32-4/h5-13,20H,1-4H3,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?
2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid has a molecular weight of 439.47 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 4839806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).