2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine

C25H33N3O2 — CID 58730880

IUPAC2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1
InChIInChI=1S/C25H33N3O2/c1-17-21-15-19(18-9-12-28(13-10-18)14-11-26-2)5-7-22(21)27-25(17)20-6-8-23(29-3)24(16-20)30-4/h5-8,15-16,18,26-27H,9-14H2,1-4H3
InChIKeySPKQTQHGAWZQEL-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.56
Rot. Bonds7

About 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine

2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (PubChem CID 58730880) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
PubChem CID58730880
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1
InChIInChI=1S/C25H33N3O2/c1-17-21-15-19(18-9-12-28(13-10-18)14-11-26-2)5-7-22(21)27-25(17)20-6-8-23(29-3)24(16-20)30-4/h5-8,15-16,18,26-27H,9-14H2,1-4H3
InChIKeySPKQTQHGAWZQEL-UHFFFAOYSA-N
XLogP4.56
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (CID 58730880) is 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1.
What is the InChIKey of 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The InChIKey is SPKQTQHGAWZQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-17-21-15-19(18-9-12-28(13-10-18)14-11-26-2)5-7-22(21)27-25(17)20-6-8-23(29-3)24(16-20)30-4/h5-8,15-16,18,26-27H,9-14H2,1-4H3.
What are the key properties of 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine has a molecular weight of 407.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is sourced from PubChem (CID 58730880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).