1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea

C28H30N6O3S — CID 59425289

IUPAC1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4ccnc4)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H30N6O3S/c1-19(2)31-28(35)32-21-8-6-20(7-9-21)27-25(17-29)24-11-10-23(16-26(24)34(27)22-4-3-5-22)38(36,37)15-14-33-13-12-30-18-33/h6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H2,31,32,35)
InChIKeyPDNCYTPOAMFWEX-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.11
Rot. Bonds8

About 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 59425289) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea
PubChem CID59425289
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4ccnc4)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H30N6O3S/c1-19(2)31-28(35)32-21-8-6-20(7-9-21)27-25(17-29)24-11-10-23(16-26(24)34(27)22-4-3-5-22)38(36,37)15-14-33-13-12-30-18-33/h6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H2,31,32,35)
InChIKeyPDNCYTPOAMFWEX-UHFFFAOYSA-N
XLogP5.11
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea (CID 59425289) is 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(S(=O)(=O)CCn4ccnc4)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is PDNCYTPOAMFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-19(2)31-28(35)32-21-8-6-20(7-9-21)27-25(17-29)24-11-10-23(16-26(24)34(27)22-4-3-5-22)38(36,37)15-14-33-13-12-30-18-33/h6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea?
1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 530.65 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethylsulfonyl)indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 59425289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).