methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride

C22H25ClN4O3 — CID 68586967

IUPACmethyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1c(C(N)=O)c2c(N3CCNCC3)cccc2n1Cc1ccccc1.Cl
InChIInChI=1S/C22H24N4O3.ClH/c1-29-22(28)20-19(21(23)27)18-16(25-12-10-24-11-13-25)8-5-9-17(18)26(20)14-15-6-3-2-4-7-15;/h2-9,24H,10-14H2,1H3,(H2,23,27);1H
InChIKeyWIPGRTRYFDDGMO-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.41
Rot. Bonds5

About methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride

methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride (PubChem CID 68586967) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride
PubChem CID68586967
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Namemethyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1c(C(N)=O)c2c(N3CCNCC3)cccc2n1Cc1ccccc1.Cl
InChIInChI=1S/C22H24N4O3.ClH/c1-29-22(28)20-19(21(23)27)18-16(25-12-10-24-11-13-25)8-5-9-17(18)26(20)14-15-6-3-2-4-7-15;/h2-9,24H,10-14H2,1H3,(H2,23,27);1H
InChIKeyWIPGRTRYFDDGMO-UHFFFAOYSA-N
XLogP2.41
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride (CID 68586967) is methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride is COC(=O)c1c(C(N)=O)c2c(N3CCNCC3)cccc2n1Cc1ccccc1.Cl.
What is the InChIKey of methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride?
The InChIKey is WIPGRTRYFDDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3.ClH/c1-29-22(28)20-19(21(23)27)18-16(25-12-10-24-11-13-25)8-5-9-17(18)26(20)14-15-6-3-2-4-7-15;/h2-9,24H,10-14H2,1H3,(H2,23,27);1H.
What are the key properties of methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride?
methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride has a molecular weight of 428.92 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-carbamoyl-4-piperazin-1-ylindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 68586967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).