3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C53H65BrN4O8 — CID 87457021

IUPAC3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCCCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21.COCCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3OC)CC2)c2cc(Br)ccc21
InChIInChI=1S/C27H34N2O4.C26H31BrN2O4/c1-3-15-33-16-14-29-19-24(22-6-4-5-7-25(22)29)21-10-12-28(13-11-21)18-20-8-9-26(32-2)23(17-20)27(30)31;1-32-14-4-11-29-17-23(22-15-20(27)7-8-24(22)29)18-9-12-28(13-10-18)16-19-5-3-6-21(26(30)31)25(19)33-2/h4-9,17,19,21H,3,10-16,18H2,1-2H3,(H,30,31);3,5-8,15,17-18H,4,9-14,16H2,1-2H3,(H,30,31)
InChIKeyJOFWUYLOYQWXTG-UHFFFAOYSA-N
MW966.03 g/mol
LogP10.68
Rot. Bonds19

About 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 87457021) has the molecular formula C53H65BrN4O8 and a molecular weight of 966.03 g/mol. Its IUPAC name is 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID87457021
Molecular FormulaC53H65BrN4O8
Molecular Weight966.03 g/mol
Exact Mass964.40
IUPAC Name3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCCCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21.COCCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3OC)CC2)c2cc(Br)ccc21
InChIInChI=1S/C27H34N2O4.C26H31BrN2O4/c1-3-15-33-16-14-29-19-24(22-6-4-5-7-25(22)29)21-10-12-28(13-11-21)18-20-8-9-26(32-2)23(17-20)27(30)31;1-32-14-4-11-29-17-23(22-15-20(27)7-8-24(22)29)18-9-12-28(13-10-18)16-19-5-3-6-21(26(30)31)25(19)33-2/h4-9,17,19,21H,3,10-16,18H2,1-2H3,(H,30,31);3,5-8,15,17-18H,4,9-14,16H2,1-2H3,(H,30,31)
InChIKeyJOFWUYLOYQWXTG-UHFFFAOYSA-N
XLogP10.68
TPSA127.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.03
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 87457021) is 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is CCCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21.COCCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3OC)CC2)c2cc(Br)ccc21.
What is the InChIKey of 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is JOFWUYLOYQWXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4.C26H31BrN2O4/c1-3-15-33-16-14-29-19-24(22-6-4-5-7-25(22)29)21-10-12-28(13-11-21)18-20-8-9-26(32-2)23(17-20)27(30)31;1-32-14-4-11-29-17-23(22-15-20(27)7-8-24(22)29)18-9-12-28(13-10-18)16-19-5-3-6-21(26(30)31)25(19)33-2/h4-9,17,19,21H,3,10-16,18H2,1-2H3,(H,30,31);3,5-8,15,17-18H,4,9-14,16H2,1-2H3,(H,30,31).
What are the key properties of 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 966.03 g/mol, XLogP of 10.68, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87457021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).