1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea

C20H18BrClN4O2S — CID 90034692

IUPAC1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2csc(Cl)n2)c2c(O)ccc(Br)c21
InChIInChI=1S/C20H18BrClN4O2S/c1-20(2)10-26(17-14(27)8-7-11(21)16(17)20)13-6-4-3-5-12(13)23-19(28)25-15-9-29-18(22)24-15/h3-9,27H,10H2,1-2H3,(H2,23,25,28)
InChIKeyGEURTWZKLPHCKT-UHFFFAOYSA-N
MW493.81 g/mol
LogP6.34
Rot. Bonds3

About 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea

1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea (PubChem CID 90034692) has the molecular formula C20H18BrClN4O2S and a molecular weight of 493.81 g/mol. Its IUPAC name is 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
PubChem CID90034692
Molecular FormulaC20H18BrClN4O2S
Molecular Weight493.81 g/mol
Exact Mass492.00
IUPAC Name1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2csc(Cl)n2)c2c(O)ccc(Br)c21
InChIInChI=1S/C20H18BrClN4O2S/c1-20(2)10-26(17-14(27)8-7-11(21)16(17)20)13-6-4-3-5-12(13)23-19(28)25-15-9-29-18(22)24-15/h3-9,27H,10H2,1-2H3,(H2,23,25,28)
InChIKeyGEURTWZKLPHCKT-UHFFFAOYSA-N
XLogP6.34
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.81
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea (CID 90034692) is 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea is CC1(C)CN(c2ccccc2NC(=O)Nc2csc(Cl)n2)c2c(O)ccc(Br)c21.
What is the InChIKey of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea?
The InChIKey is GEURTWZKLPHCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O2S/c1-20(2)10-26(17-14(27)8-7-11(21)16(17)20)13-6-4-3-5-12(13)23-19(28)25-15-9-29-18(22)24-15/h3-9,27H,10H2,1-2H3,(H2,23,25,28).
What are the key properties of 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea?
1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea has a molecular weight of 493.81 g/mol, XLogP of 6.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 90034692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).