2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

C23H27BrN4O3 — CID 42653800

IUPAC2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1c(C)cnc(CN2CCN(C(C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)c1C
InChIInChI=1S/C23H27BrN4O3/c1-14-11-25-20(15(2)22(14)31-3)13-27-6-8-28(9-7-27)21(23(29)30)18-12-26-19-10-16(24)4-5-17(18)19/h4-5,10-12,21,26H,6-9,13H2,1-3H3,(H,29,30)
InChIKeyMBERFRKAHLBDQX-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.89
Rot. Bonds6

About 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 42653800) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
PubChem CID42653800
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Name2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1c(C)cnc(CN2CCN(C(C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)c1C
InChIInChI=1S/C23H27BrN4O3/c1-14-11-25-20(15(2)22(14)31-3)13-27-6-8-28(9-7-27)21(23(29)30)18-12-26-19-10-16(24)4-5-17(18)19/h4-5,10-12,21,26H,6-9,13H2,1-3H3,(H,29,30)
InChIKeyMBERFRKAHLBDQX-UHFFFAOYSA-N
XLogP3.89
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (CID 42653800) is 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is COc1c(C)cnc(CN2CCN(C(C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)c1C.
What is the InChIKey of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is MBERFRKAHLBDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c1-14-11-25-20(15(2)22(14)31-3)13-27-6-8-28(9-7-27)21(23(29)30)18-12-26-19-10-16(24)4-5-17(18)19/h4-5,10-12,21,26H,6-9,13H2,1-3H3,(H,29,30).
What are the key properties of 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 487.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1H-indol-3-yl)-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 42653800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).