ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid

C21H31N3O3 — CID 145363771

IUPACethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
SMILESCC.CC(C)c1cc(CN2CCN(C)C(=O)C2)cc2cc(C(=O)O)n(C)c12
InChIInChI=1S/C19H25N3O3.C2H6/c1-12(2)15-8-13(10-22-6-5-20(3)17(23)11-22)7-14-9-16(19(24)25)21(4)18(14)15;1-2/h7-9,12H,5-6,10-11H2,1-4H3,(H,24,25);1-2H3
InChIKeyNZWXKBPFKGGFLS-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.30
Rot. Bonds4

About ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid

ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid (PubChem CID 145363771) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid.

Molecular Properties

Compound Nameethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
PubChem CID145363771
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
SMILESCC.CC(C)c1cc(CN2CCN(C)C(=O)C2)cc2cc(C(=O)O)n(C)c12
InChIInChI=1S/C19H25N3O3.C2H6/c1-12(2)15-8-13(10-22-6-5-20(3)17(23)11-22)7-14-9-16(19(24)25)21(4)18(14)15;1-2/h7-9,12H,5-6,10-11H2,1-4H3,(H,24,25);1-2H3
InChIKeyNZWXKBPFKGGFLS-UHFFFAOYSA-N
XLogP3.30
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
The IUPAC name of ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid (CID 145363771) is ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid.
What is the SMILES notation for ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
The canonical SMILES for ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid is CC.CC(C)c1cc(CN2CCN(C)C(=O)C2)cc2cc(C(=O)O)n(C)c12.
What is the InChIKey of ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
The InChIKey is NZWXKBPFKGGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C2H6/c1-12(2)15-8-13(10-22-6-5-20(3)17(23)11-22)7-14-9-16(19(24)25)21(4)18(14)15;1-2/h7-9,12H,5-6,10-11H2,1-4H3,(H,24,25);1-2H3.
What are the key properties of ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid?
ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid is sourced from PubChem (CID 145363771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).