2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole

C33H47N3O3 — CID 142283581

IUPAC2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole
SMILESCOCCCCCN1CCC(N2CCC(c3ccc4[nH]c(-c5ccc(OC)c(OC)c5)c(C)c4c3)CC2)CC1
InChIInChI=1S/C33H47N3O3/c1-24-29-22-26(8-10-30(29)34-33(24)27-9-11-31(38-3)32(23-27)39-4)25-12-19-36(20-13-25)28-14-17-35(18-15-28)16-6-5-7-21-37-2/h8-11,22-23,25,28,34H,5-7,12-21H2,1-4H3
InChIKeyZQJSSFWAUPDPRE-UHFFFAOYSA-N
MW533.76 g/mol
LogP6.62
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole

2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole (PubChem CID 142283581) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole
PubChem CID142283581
Molecular FormulaC33H47N3O3
Molecular Weight533.76 g/mol
Exact Mass533.36
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole
SMILESCOCCCCCN1CCC(N2CCC(c3ccc4[nH]c(-c5ccc(OC)c(OC)c5)c(C)c4c3)CC2)CC1
InChIInChI=1S/C33H47N3O3/c1-24-29-22-26(8-10-30(29)34-33(24)27-9-11-31(38-3)32(23-27)39-4)25-12-19-36(20-13-25)28-14-17-35(18-15-28)16-6-5-7-21-37-2/h8-11,22-23,25,28,34H,5-7,12-21H2,1-4H3
InChIKeyZQJSSFWAUPDPRE-UHFFFAOYSA-N
XLogP6.62
TPSA49.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole (CID 142283581) is 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole is COCCCCCN1CCC(N2CCC(c3ccc4[nH]c(-c5ccc(OC)c(OC)c5)c(C)c4c3)CC2)CC1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole?
The InChIKey is ZQJSSFWAUPDPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-24-29-22-26(8-10-30(29)34-33(24)27-9-11-31(38-3)32(23-27)39-4)25-12-19-36(20-13-25)28-14-17-35(18-15-28)16-6-5-7-21-37-2/h8-11,22-23,25,28,34H,5-7,12-21H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole?
2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole has a molecular weight of 533.76 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole is sourced from PubChem (CID 142283581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).