3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide

C32H45N5O5S — CID 68790663

About 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide

3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide (PubChem CID 68790663) has the molecular formula C32H45N5O5S and a molecular weight of 611.81 g/mol. Its IUPAC name is 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide
• PubChem CID: 68790663
• Molecular Formula: C32H45N5O5S
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.31
• IUPAC Name: 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide
• SMILES: COCCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNCCCN5CCOCC5)c4)cc23)CC1
• InChI: InChI=1S/C32H45N5O5S/c1-41-15-4-18-43(39,40)37-11-7-25(8-12-37)30-23-35-31-28(30)20-27(21-29(31)32(33)38)26-6-2-5-24(19-26)22-34-9-3-10-36-13-16-42-17-14-36/h2,5-6,19-21,23,25,34-35H,3-4,7-18,22H2,1H3,(H2,33,38)
• InChIKey: IJHFAOFJLPNGNM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide?

The IUPAC name of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide (CID 68790663) is 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide.

What is the SMILES notation for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide?

The canonical SMILES for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide is COCCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(CNCCCN5CCOCC5)c4)cc23)CC1.

What is the InChIKey of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide?

The InChIKey is IJHFAOFJLPNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5S/c1-41-15-4-18-43(39,40)37-11-7-25(8-12-37)30-23-35-31-28(30)20-27(21-29(31)32(33)38)26-6-2-5-24(19-26)22-34-9-3-10-36-13-16-42-17-14-36/h2,5-6,19-21,23,25,34-35H,3-4,7-18,22H2,1H3,(H2,33,38).

What are the key properties of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide?

3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide has a molecular weight of 611.81 g/mol, XLogP of 3.29, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 68790663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).