1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid

C21H27N3O6 — CID 4868605

IUPAC1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c2c1cc(C(=O)NC(C)C(=O)N1CCC(C(=O)O)CC1)n2C
InChIInChI=1S/C21H27N3O6/c1-12(20(26)24-9-7-13(8-10-24)21(27)28)22-19(25)15-11-14-16(29-3)5-6-17(30-4)18(14)23(15)2/h5-6,11-13H,7-10H2,1-4H3,(H,22,25)(H,27,28)
InChIKeyBVGFVDYXYQOWFI-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.64
Rot. Bonds6

About 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid

1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 4868605) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
PubChem CID4868605
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c2c1cc(C(=O)NC(C)C(=O)N1CCC(C(=O)O)CC1)n2C
InChIInChI=1S/C21H27N3O6/c1-12(20(26)24-9-7-13(8-10-24)21(27)28)22-19(25)15-11-14-16(29-3)5-6-17(30-4)18(14)23(15)2/h5-6,11-13H,7-10H2,1-4H3,(H,22,25)(H,27,28)
InChIKeyBVGFVDYXYQOWFI-UHFFFAOYSA-N
XLogP1.64
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid (CID 4868605) is 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid is COc1ccc(OC)c2c1cc(C(=O)NC(C)C(=O)N1CCC(C(=O)O)CC1)n2C.
What is the InChIKey of 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is BVGFVDYXYQOWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-12(20(26)24-9-7-13(8-10-24)21(27)28)22-19(25)15-11-14-16(29-3)5-6-17(30-4)18(14)23(15)2/h5-6,11-13H,7-10H2,1-4H3,(H,22,25)(H,27,28).
What are the key properties of 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid?
1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4868605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).