4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one

C28H37N3O3 — CID 134230298

About 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one

4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 134230298) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 134230298
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CCCN)CC4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C28H37N3O3/c1-18(2)27-22-16-20(19-11-14-31(15-12-19)26(32)6-5-13-29)7-9-23(22)30-28(27)21-8-10-24(33-3)25(17-21)34-4/h7-10,16-19,30H,5-6,11-15,29H2,1-4H3
• InChIKey: LRIQPPWCYJLDOQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 80.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one (CID 134230298) is 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CCCN)CC4)cc3c2C(C)C)cc1OC.

What is the InChIKey of 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

The InChIKey is LRIQPPWCYJLDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-18(2)27-22-16-20(19-11-14-31(15-12-19)26(32)6-5-13-29)7-9-23(22)30-28(27)21-8-10-24(33-3)25(17-21)34-4/h7-10,16-19,30H,5-6,11-15,29H2,1-4H3.

What are the key properties of 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 463.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 134230298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).