1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine

C31H44N4OS — CID 168983473

About 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine

1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine (PubChem CID 168983473) has the molecular formula C31H44N4OS and a molecular weight of 520.79 g/mol. Its IUPAC name is 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine.

Molecular Properties

• Compound Name: 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine
• PubChem CID: 168983473
• Molecular Formula: C31H44N4OS
• Molecular Weight: 520.79 g/mol
• Exact Mass: 520.32
• IUPAC Name: 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine
• SMILES: C=CC(N)CC1CN(c2ccc3c(c2)c(CC(C)(C)C)c(-c2cccnc2C(C)OC)n3CC)CCS1
• InChI: InChI=1S/C31H44N4OS/c1-8-22(32)17-24-20-34(15-16-37-24)23-12-13-28-26(18-23)27(19-31(4,5)6)30(35(28)9-2)25-11-10-14-33-29(25)21(3)36-7/h8,10-14,18,21-22,24H,1,9,15-17,19-20,32H2,2-7H3
• InChIKey: TWJUHRGCWTVFLA-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 56.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.79
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine?

The IUPAC name of 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine (CID 168983473) is 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine.

What is the SMILES notation for 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine?

The canonical SMILES for 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine is C=CC(N)CC1CN(c2ccc3c(c2)c(CC(C)(C)C)c(-c2cccnc2C(C)OC)n3CC)CCS1.

What is the InChIKey of 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine?

The InChIKey is TWJUHRGCWTVFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4OS/c1-8-22(32)17-24-20-34(15-16-37-24)23-12-13-28-26(18-23)27(19-31(4,5)6)30(35(28)9-2)25-11-10-14-33-29(25)21(3)36-7/h8,10-14,18,21-22,24H,1,9,15-17,19-20,32H2,2-7H3.

What are the key properties of 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine?

1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine has a molecular weight of 520.79 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine is sourced from PubChem (CID 168983473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).