3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

C30H32ClN9O4S — CID 58447475

About 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447475) has the molecular formula C30H32ClN9O4S and a molecular weight of 650.17 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 58447475
• Molecular Formula: C30H32ClN9O4S
• Molecular Weight: 650.17 g/mol
• Exact Mass: 649.20
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
• SMILES: Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)NCCc4c[nH]c5ccccc45)c2)CC3)nc1Cl
• InChI: InChI=1S/C30H32ClN9O4S/c31-25-27(33)38-26(32)24(37-25)28(41)36-23-8-10-30(39-23)11-14-40(15-12-30)29(42)18-4-3-5-20(16-18)45(43,44)35-13-9-19-17-34-22-7-2-1-6-21(19)22/h1-7,16-17,34-35H,8-15H2,(H4,32,33,38)(H,36,39,41)
• InChIKey: XKWFEBCIOYMDPP-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 201.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.17
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (CID 58447475) is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)NCCc4c[nH]c5ccccc45)c2)CC3)nc1Cl.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is XKWFEBCIOYMDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O4S/c31-25-27(33)38-26(32)24(37-25)28(41)36-23-8-10-30(39-23)11-14-40(15-12-30)29(42)18-4-3-5-20(16-18)45(43,44)35-13-9-19-17-34-22-7-2-1-6-21(19)22/h1-7,16-17,34-35H,8-15H2,(H4,32,33,38)(H,36,39,41).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 650.17 g/mol, XLogP of 2.89, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).