1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea

C23H19Cl2N5O2S — CID 118707544

IUPAC1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C23H19Cl2N5O2S/c1-23(2)11-30(19-16(31)9-7-12(24)18(19)23)15-6-4-3-5-13(15)26-21(32)29-22-27-14-8-10-17(25)28-20(14)33-22/h3-10,31H,11H2,1-2H3,(H2,26,27,29,32)
InChIKeyQGMKJGGBQPKFEZ-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.78
Rot. Bonds3

About 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea

1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea (PubChem CID 118707544) has the molecular formula C23H19Cl2N5O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
PubChem CID118707544
Molecular FormulaC23H19Cl2N5O2S
Molecular Weight500.41 g/mol
Exact Mass499.06
IUPAC Name1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C23H19Cl2N5O2S/c1-23(2)11-30(19-16(31)9-7-12(24)18(19)23)15-6-4-3-5-13(15)26-21(32)29-22-27-14-8-10-17(25)28-20(14)33-22/h3-10,31H,11H2,1-2H3,(H2,26,27,29,32)
InChIKeyQGMKJGGBQPKFEZ-UHFFFAOYSA-N
XLogP6.78
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The IUPAC name of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea (CID 118707544) is 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea.
What is the SMILES notation for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The canonical SMILES for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21.
What is the InChIKey of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The InChIKey is QGMKJGGBQPKFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O2S/c1-23(2)11-30(19-16(31)9-7-12(24)18(19)23)15-6-4-3-5-13(15)26-21(32)29-22-27-14-8-10-17(25)28-20(14)33-22/h3-10,31H,11H2,1-2H3,(H2,26,27,29,32).
What are the key properties of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea has a molecular weight of 500.41 g/mol, XLogP of 6.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea is sourced from PubChem (CID 118707544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).