2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

C22H18Cl2N4O4S — CID 57405517

IUPAC2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1cc(NC(=O)C(=O)c2c(C)n(Cc3ncc(Cl)s3)c3cc(Cl)c(OC)cc23)ccn1
InChIInChI=1S/C22H18Cl2N4O4S/c1-11-20(21(29)22(30)27-12-4-5-25-18(6-12)32-3)13-7-16(31-2)14(23)8-15(13)28(11)10-19-26-9-17(24)33-19/h4-9H,10H2,1-3H3,(H,25,27,30)
InChIKeyYPPGEJPFTNSXRY-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.99
Rot. Bonds7

About 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide

2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (PubChem CID 57405517) has the molecular formula C22H18Cl2N4O4S and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
PubChem CID57405517
Molecular FormulaC22H18Cl2N4O4S
Molecular Weight505.38 g/mol
Exact Mass504.04
IUPAC Name2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
SMILESCOc1cc(NC(=O)C(=O)c2c(C)n(Cc3ncc(Cl)s3)c3cc(Cl)c(OC)cc23)ccn1
InChIInChI=1S/C22H18Cl2N4O4S/c1-11-20(21(29)22(30)27-12-4-5-25-18(6-12)32-3)13-7-16(31-2)14(23)8-15(13)28(11)10-19-26-9-17(24)33-19/h4-9H,10H2,1-3H3,(H,25,27,30)
InChIKeyYPPGEJPFTNSXRY-UHFFFAOYSA-N
XLogP4.99
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide (CID 57405517) is 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ncc(Cl)s3)c3cc(Cl)c(OC)cc23)ccn1.
What is the InChIKey of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
The InChIKey is YPPGEJPFTNSXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S/c1-11-20(21(29)22(30)27-12-4-5-25-18(6-12)32-3)13-7-16(31-2)14(23)8-15(13)28(11)10-19-26-9-17(24)33-19/h4-9H,10H2,1-3H3,(H,25,27,30).
What are the key properties of 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide?
2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide has a molecular weight of 505.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 57405517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).