1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea

C27H31N7O2S — CID 70826066

IUPAC1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea
SMILESNc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(S(=O)CCn3cncn3)ccc12
InChIInChI=1S/C27H31N7O2S/c28-25-23-12-11-22(37(36)14-13-33-17-29-16-30-33)15-24(23)34(21-5-2-6-21)26(25)18-7-9-20(10-8-18)32-27(35)31-19-3-1-4-19/h7-12,15-17,19,21H,1-6,13-14,28H2,(H2,31,32,35)
InChIKeyPOEXGHOGFQAETB-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.69
Rot. Bonds8

About 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea

1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 70826066) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea
PubChem CID70826066
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Name1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea
SMILESNc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(S(=O)CCn3cncn3)ccc12
InChIInChI=1S/C27H31N7O2S/c28-25-23-12-11-22(37(36)14-13-33-17-29-16-30-33)15-24(23)34(21-5-2-6-21)26(25)18-7-9-20(10-8-18)32-27(35)31-19-3-1-4-19/h7-12,15-17,19,21H,1-6,13-14,28H2,(H2,31,32,35)
InChIKeyPOEXGHOGFQAETB-UHFFFAOYSA-N
XLogP4.69
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea (CID 70826066) is 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea is Nc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(S(=O)CCn3cncn3)ccc12.
What is the InChIKey of 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea?
The InChIKey is POEXGHOGFQAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c28-25-23-12-11-22(37(36)14-13-33-17-29-16-30-33)15-24(23)34(21-5-2-6-21)26(25)18-7-9-20(10-8-18)32-27(35)31-19-3-1-4-19/h7-12,15-17,19,21H,1-6,13-14,28H2,(H2,31,32,35).
What are the key properties of 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea?
1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea has a molecular weight of 517.66 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfinyl]indol-2-yl]phenyl]-3-cyclobutylurea is sourced from PubChem (CID 70826066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).