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

C29H31ClN10O4S — CID 58447583

IUPAC3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)c4)CC3)N2)nc1Cl
InChIInChI=1S/C29H31ClN10O4S/c30-23-25(32)37-24(31)22(36-23)26(41)38-28-34-16-29(39-28)9-12-40(13-10-29)27(42)17-4-3-5-19(14-17)45(43,44)35-11-8-18-15-33-21-7-2-1-6-20(18)21/h1-7,14-15,33,35H,8-13,16H2,(H4,31,32,37)(H2,34,38,39,41)
InChIKeySRIUTPLXPLFTBC-UHFFFAOYSA-N
MW651.15 g/mol
LogP1.66
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]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)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447583) has the molecular formula C29H31ClN10O4S and a molecular weight of 651.15 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]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)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447583
Molecular FormulaC29H31ClN10O4S
Molecular Weight651.15 g/mol
Exact Mass650.19
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCCc5c[nH]c6ccccc56)c4)CC3)N2)nc1Cl
InChIInChI=1S/C29H31ClN10O4S/c30-23-25(32)37-24(31)22(36-23)26(41)38-28-34-16-29(39-28)9-12-40(13-10-29)27(42)17-4-3-5-19(14-17)45(43,44)35-11-8-18-15-33-21-7-2-1-6-20(18)21/h1-7,14-15,33,35H,8-13,16H2,(H4,31,32,37)(H2,34,38,39,41)
InChIKeySRIUTPLXPLFTBC-UHFFFAOYSA-N
XLogP1.66
TPSA213.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.15
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]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)ethylsulfamoyl]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)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447583) is 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]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)ethylsulfamoyl]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)ethylsulfamoyl]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(S(=O)(=O)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)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is SRIUTPLXPLFTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN10O4S/c30-23-25(32)37-24(31)22(36-23)26(41)38-28-34-16-29(39-28)9-12-40(13-10-29)27(42)17-4-3-5-19(14-17)45(43,44)35-11-8-18-15-33-21-7-2-1-6-20(18)21/h1-7,14-15,33,35H,8-13,16H2,(H4,31,32,37)(H2,34,38,39,41).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]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)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 651.15 g/mol, XLogP of 1.66, 7 rotatable bonds, 6 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)ethylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).