3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid

C26H31N3O4 — CID 46232543

IUPAC3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C26H31N3O4/c1-27-10-12-28(13-11-27)23(30)16-29-22-15-19(26(31)32)7-8-21(22)24(18-5-3-2-4-6-18)25(29)20-9-14-33-17-20/h7-9,14-15,17-18H,2-6,10-13,16H2,1H3,(H,31,32)
InChIKeyPVPJOOULWFAITO-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.42
Rot. Bonds5

About 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid

3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 46232543) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID46232543
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C26H31N3O4/c1-27-10-12-28(13-11-27)23(30)16-29-22-15-19(26(31)32)7-8-21(22)24(18-5-3-2-4-6-18)25(29)20-9-14-33-17-20/h7-9,14-15,17-18H,2-6,10-13,16H2,1H3,(H,31,32)
InChIKeyPVPJOOULWFAITO-UHFFFAOYSA-N
XLogP4.42
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid (CID 46232543) is 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid is CN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is PVPJOOULWFAITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-27-10-12-28(13-11-27)23(30)16-29-22-15-19(26(31)32)7-8-21(22)24(18-5-3-2-4-6-18)25(29)20-9-14-33-17-20/h7-9,14-15,17-18H,2-6,10-13,16H2,1H3,(H,31,32).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 46232543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).