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

C29H31ClN10O2 — CID 130461147

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

3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461147) has the molecular formula C29H31ClN10O2 and a molecular weight of 587.09 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 130461147
• Molecular Formula: C29H31ClN10O2
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.23
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(NCCc5c[nH]c6ccccc56)c4)CC3)N2)nc1Cl
• InChI: InChI=1S/C29H31ClN10O2/c30-23-25(32)37-24(31)22(36-23)26(41)38-28-35-16-29(39-28)9-12-40(13-10-29)27(42)17-4-3-5-19(14-17)33-11-8-18-15-34-21-7-2-1-6-20(18)21/h1-7,14-15,33-34H,8-13,16H2,(H4,31,32,37)(H2,35,38,39,41)
• InChIKey: PWTDFOVNXHWVAJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 179.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	6
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)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461147) is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-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)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(NCCc5c[nH]c6ccccc56)c4)CC3)N2)nc1Cl.

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

The InChIKey is PWTDFOVNXHWVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN10O2/c30-23-25(32)37-24(31)22(36-23)26(41)38-28-35-16-29(39-28)9-12-40(13-10-29)27(42)17-4-3-5-19(14-17)33-11-8-18-15-34-21-7-2-1-6-20(18)21/h1-7,14-15,33-34H,8-13,16H2,(H4,31,32,37)(H2,35,38,39,41).

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

3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 587.09 g/mol, XLogP of 2.79, 6 rotatable bonds, 6 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)ethylamino]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).