1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea

C29H30N6O5S — CID 59425567

IUPAC1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
SMILESCc1nnc(S(=O)(=O)CCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC5CCC5)cc4)n(CC4CC4)c3c2)o1
InChIInChI=1S/C29H30N6O5S/c1-18-33-34-29(40-18)41(37,38)14-13-39-23-11-12-24-25(16-30)27(35(26(24)15-23)17-19-5-6-19)20-7-9-22(10-8-20)32-28(36)31-21-3-2-4-21/h7-12,15,19,21H,2-6,13-14,17H2,1H3,(H2,31,32,36)
InChIKeyTZBBXFGGZISPOT-UHFFFAOYSA-N
MW574.66 g/mol
LogP4.81
Rot. Bonds10

About 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea

1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 59425567) has the molecular formula C29H30N6O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
PubChem CID59425567
Molecular FormulaC29H30N6O5S
Molecular Weight574.66 g/mol
Exact Mass574.20
IUPAC Name1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
SMILESCc1nnc(S(=O)(=O)CCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC5CCC5)cc4)n(CC4CC4)c3c2)o1
InChIInChI=1S/C29H30N6O5S/c1-18-33-34-29(40-18)41(37,38)14-13-39-23-11-12-24-25(16-30)27(35(26(24)15-23)17-19-5-6-19)20-7-9-22(10-8-20)32-28(36)31-21-3-2-4-21/h7-12,15,19,21H,2-6,13-14,17H2,1H3,(H2,31,32,36)
InChIKeyTZBBXFGGZISPOT-UHFFFAOYSA-N
XLogP4.81
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea (CID 59425567) is 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea is Cc1nnc(S(=O)(=O)CCOc2ccc3c(C#N)c(-c4ccc(NC(=O)NC5CCC5)cc4)n(CC4CC4)c3c2)o1.
What is the InChIKey of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
The InChIKey is TZBBXFGGZISPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S/c1-18-33-34-29(40-18)41(37,38)14-13-39-23-11-12-24-25(16-30)27(35(26(24)15-23)17-19-5-6-19)20-7-9-22(10-8-20)32-28(36)31-21-3-2-4-21/h7-12,15,19,21H,2-6,13-14,17H2,1H3,(H2,31,32,36).
What are the key properties of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea?
1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea has a molecular weight of 574.66 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfonyl]ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea is sourced from PubChem (CID 59425567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).