ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate

C21H28N4O6 — CID 51703539

IUPACethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)CC1
InChIInChI=1S/C21H28N4O6/c1-5-31-21(28)25-10-8-24(9-11-25)20(27)13(2)22-19(26)15-12-14-16(29-3)6-7-17(30-4)18(14)23-15/h6-7,12-13,23H,5,8-11H2,1-4H3,(H,22,26)/t13-/m1/s1
InChIKeyAAVRXAQNMVGOQU-CYBMUJFWSA-N
MW432.48 g/mol
LogP1.60
Rot. Bonds6

About ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 51703539) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID51703539
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Nameethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)CC1
InChIInChI=1S/C21H28N4O6/c1-5-31-21(28)25-10-8-24(9-11-25)20(27)13(2)22-19(26)15-12-14-16(29-3)6-7-17(30-4)18(14)23-15/h6-7,12-13,23H,5,8-11H2,1-4H3,(H,22,26)/t13-/m1/s1
InChIKeyAAVRXAQNMVGOQU-CYBMUJFWSA-N
XLogP1.60
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate (CID 51703539) is ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)CC1.
What is the InChIKey of ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is AAVRXAQNMVGOQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-5-31-21(28)25-10-8-24(9-11-25)20(27)13(2)22-19(26)15-12-14-16(29-3)6-7-17(30-4)18(14)23-15/h6-7,12-13,23H,5,8-11H2,1-4H3,(H,22,26)/t13-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 51703539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).