2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid

C25H26N4O3 — CID 42654111

IUPAC2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c2c1
InChIInChI=1S/C25H26N4O3/c1-16-13-23(27-22-6-4-3-5-18(16)22)28-9-11-29(12-10-28)24(25(30)31)20-15-26-21-8-7-17(32-2)14-19(20)21/h3-8,13-15,24,26H,9-12H2,1-2H3,(H,30,31)
InChIKeyBRSJYZIMEDSRGM-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.98
Rot. Bonds5

About 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid

2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid (PubChem CID 42654111) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
PubChem CID42654111
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C(C(=O)O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c2c1
InChIInChI=1S/C25H26N4O3/c1-16-13-23(27-22-6-4-3-5-18(16)22)28-9-11-29(12-10-28)24(25(30)31)20-15-26-21-8-7-17(32-2)14-19(20)21/h3-8,13-15,24,26H,9-12H2,1-2H3,(H,30,31)
InChIKeyBRSJYZIMEDSRGM-UHFFFAOYSA-N
XLogP3.98
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
(2S)-2-[5-(cyanomethoxy)-1H-indol-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 51973241
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinoline
CID 4884632
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
2-(4-methoxy-2-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72887088

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid (CID 42654111) is 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid is COc1ccc2[nH]cc(C(C(=O)O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c2c1.
What is the InChIKey of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid?
The InChIKey is BRSJYZIMEDSRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-13-23(27-22-6-4-3-5-18(16)22)28-9-11-29(12-10-28)24(25(30)31)20-15-26-21-8-7-17(32-2)14-19(20)21/h3-8,13-15,24,26H,9-12H2,1-2H3,(H,30,31).
What are the key properties of 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid?
2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid has a molecular weight of 430.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-3-yl)-2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 42654111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).