[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone

C30H39N3O3 — CID 134231041

IUPAC[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(C(=O)C4(C)CCNCC4)CC3)cc12
InChIInChI=1S/C30H39N3O3/c1-5-23-24-18-21(20-10-16-33(17-11-20)29(34)30(2)12-14-31-15-13-30)6-8-25(24)32-28(23)22-7-9-26(35-3)27(19-22)36-4/h6-9,18-20,31-32H,5,10-17H2,1-4H3
InChIKeyPXSOIAHTRHJZGY-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.51
Rot. Bonds6

About [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone

[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone (PubChem CID 134231041) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
PubChem CID134231041
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(C(=O)C4(C)CCNCC4)CC3)cc12
InChIInChI=1S/C30H39N3O3/c1-5-23-24-18-21(20-10-16-33(17-11-20)29(34)30(2)12-14-31-15-13-30)6-8-25(24)32-28(23)22-7-9-26(35-3)27(19-22)36-4/h6-9,18-20,31-32H,5,10-17H2,1-4H3
InChIKeyPXSOIAHTRHJZGY-UHFFFAOYSA-N
XLogP5.51
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?
The IUPAC name of [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone (CID 134231041) is [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(C(=O)C4(C)CCNCC4)CC3)cc12.
What is the InChIKey of [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?
The InChIKey is PXSOIAHTRHJZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-5-23-24-18-21(20-10-16-33(17-11-20)29(34)30(2)12-14-31-15-13-30)6-8-25(24)32-28(23)22-7-9-26(35-3)27(19-22)36-4/h6-9,18-20,31-32H,5,10-17H2,1-4H3.
What are the key properties of [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?
[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone has a molecular weight of 489.66 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 134231041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).