methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C21H27N3O3 — CID 57400725

IUPACmethyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN2CCNC(=O)C2)CCCC1
InChIInChI=1S/C21H27N3O3/c1-27-21(26)15-7-8-19-17(13-15)16-5-2-3-6-18(16)24(19)11-4-10-23-12-9-22-20(25)14-23/h7-8,13H,2-6,9-12,14H2,1H3,(H,22,25)
InChIKeyQHODDOIWBPCRRL-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.13
Rot. Bonds5

About methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57400725) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57400725
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCN2CCNC(=O)C2)CCCC1
InChIInChI=1S/C21H27N3O3/c1-27-21(26)15-7-8-19-17(13-15)16-5-2-3-6-18(16)24(19)11-4-10-23-12-9-22-20(25)14-23/h7-8,13H,2-6,9-12,14H2,1H3,(H,22,25)
InChIKeyQHODDOIWBPCRRL-UHFFFAOYSA-N
XLogP2.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57400725) is methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCN2CCNC(=O)C2)CCCC1.
What is the InChIKey of methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is QHODDOIWBPCRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-21(26)15-7-8-19-17(13-15)16-5-2-3-6-18(16)24(19)11-4-10-23-12-9-22-20(25)14-23/h7-8,13H,2-6,9-12,14H2,1H3,(H,22,25).
What are the key properties of methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(3-oxopiperazin-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57400725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).