3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine

C32H40FN5O5S — CID 129201493

About 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine

3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine (PubChem CID 129201493) has the molecular formula C32H40FN5O5S and a molecular weight of 625.77 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine
• PubChem CID: 129201493
• Molecular Formula: C32H40FN5O5S
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.27
• IUPAC Name: 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine
• SMILES: COc1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)c(-c3ccc(OCF)cc3CN)cn4CCCN)CC2)cc(OC)c1
• InChI: InChI=1S/C32H40FN5O5S/c1-41-26-14-23(15-27(17-26)42-2)20-36-10-12-38(13-11-36)44(39,40)28-5-7-32-30(18-28)31(21-37(32)9-3-8-34)29-6-4-25(43-22-33)16-24(29)19-35/h4-7,14-18,21H,3,8-13,19-20,22,34-35H2,1-2H3
• InChIKey: KSKMRCWGGBOKIA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine?

The IUPAC name of 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine (CID 129201493) is 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine?

The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine is COc1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)c(-c3ccc(OCF)cc3CN)cn4CCCN)CC2)cc(OC)c1.

What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine?

The InChIKey is KSKMRCWGGBOKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O5S/c1-41-26-14-23(15-27(17-26)42-2)20-36-10-12-38(13-11-36)44(39,40)28-5-7-32-30(18-28)31(21-37(32)9-3-8-34)29-6-4-25(43-22-33)16-24(29)19-35/h4-7,14-18,21H,3,8-13,19-20,22,34-35H2,1-2H3.

What are the key properties of 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine?

3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine has a molecular weight of 625.77 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(aminomethyl)-4-(fluoromethoxy)phenyl]-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]sulfonylindol-1-yl]propan-1-amine is sourced from PubChem (CID 129201493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).