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

C28H37N3O2 — CID 134230538

IUPAC2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C5CCN(C)CC5)CC4)cc3c2C)cc1OC
InChIInChI=1S/C28H37N3O2/c1-19-24-17-21(20-9-15-31(16-10-20)23-11-13-30(2)14-12-23)5-7-25(24)29-28(19)22-6-8-26(32-3)27(18-22)33-4/h5-8,17-18,20,23,29H,9-16H2,1-4H3
InChIKeyAULVCMBXTZGHFR-UHFFFAOYSA-N
MW447.62 g/mol
LogP5.43
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole (PubChem CID 134230538) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole
PubChem CID134230538
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C5CCN(C)CC5)CC4)cc3c2C)cc1OC
InChIInChI=1S/C28H37N3O2/c1-19-24-17-21(20-9-15-31(16-10-20)23-11-13-30(2)14-12-23)5-7-25(24)29-28(19)22-6-8-26(32-3)27(18-22)33-4/h5-8,17-18,20,23,29H,9-16H2,1-4H3
InChIKeyAULVCMBXTZGHFR-UHFFFAOYSA-N
XLogP5.43
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole (CID 134230538) is 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole is COc1ccc(-c2[nH]c3ccc(C4CCN(C5CCN(C)CC5)CC4)cc3c2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole?
The InChIKey is AULVCMBXTZGHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-19-24-17-21(20-9-15-31(16-10-20)23-11-13-30(2)14-12-23)5-7-25(24)29-28(19)22-6-8-26(32-3)27(18-22)33-4/h5-8,17-18,20,23,29H,9-16H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole?
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole has a molecular weight of 447.62 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134230538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).