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

C30H33ClN10O4S — CID 88893358

IUPAC3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCN(CCc1c[nH]c2ccccc12)S(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1
InChIInChI=1S/C30H33ClN10O4S/c1-40(12-9-19-16-34-22-8-3-2-7-21(19)22)46(44,45)20-6-4-5-18(15-20)28(43)41-13-10-30(11-14-41)17-35-29(39-30)38-27(42)23-25(32)37-26(33)24(31)36-23/h2-8,15-16,34H,9-14,17H2,1H3,(H4,32,33,37)(H2,35,38,39,42)
InChIKeyJWVGTDWBYNBWDM-UHFFFAOYSA-N
MW665.18 g/mol
LogP2.00
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]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)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 88893358) has the molecular formula C30H33ClN10O4S and a molecular weight of 665.18 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID88893358
Molecular FormulaC30H33ClN10O4S
Molecular Weight665.18 g/mol
Exact Mass664.21
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCN(CCc1c[nH]c2ccccc12)S(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1
InChIInChI=1S/C30H33ClN10O4S/c1-40(12-9-19-16-34-22-8-3-2-7-21(19)22)46(44,45)20-6-4-5-18(15-20)28(43)41-13-10-30(11-14-41)17-35-29(39-30)38-27(42)23-25(32)37-26(33)24(31)36-23/h2-8,15-16,34H,9-14,17H2,1H3,(H4,32,33,37)(H2,35,38,39,42)
InChIKeyJWVGTDWBYNBWDM-UHFFFAOYSA-N
XLogP2.00
TPSA204.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.18
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]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)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 88893358) is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]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)ethyl-methylsulfamoyl]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)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CN(CCc1c[nH]c2ccccc12)S(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is JWVGTDWBYNBWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN10O4S/c1-40(12-9-19-16-34-22-8-3-2-7-21(19)22)46(44,45)20-6-4-5-18(15-20)28(43)41-13-10-30(11-14-41)17-35-29(39-30)38-27(42)23-25(32)37-26(33)24(31)36-23/h2-8,15-16,34H,9-14,17H2,1H3,(H4,32,33,37)(H2,35,38,39,42).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethyl-methylsulfamoyl]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)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 665.18 g/mol, XLogP of 2.00, 7 rotatable bonds, 5 hydrogen bond donors, and 10 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)ethyl-methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88893358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).