N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide

C28H24N4O4S — CID 86593969

IUPACN-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CCN3C(=O)Cc2csc(NC=O)n2)cc1
InChIInChI=1S/C28H24N4O4S/c1-36-22-9-6-18(7-10-22)23-4-2-3-5-24(23)27(35)30-20-8-11-25-19(14-20)12-13-32(25)26(34)15-21-16-37-28(31-21)29-17-33/h2-11,14,16-17H,12-13,15H2,1H3,(H,30,35)(H,29,31,33)
InChIKeyANULMVMJILMYNC-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.77
Rot. Bonds8

About N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide

N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide (PubChem CID 86593969) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide
PubChem CID86593969
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC NameN-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CCN3C(=O)Cc2csc(NC=O)n2)cc1
InChIInChI=1S/C28H24N4O4S/c1-36-22-9-6-18(7-10-22)23-4-2-3-5-24(23)27(35)30-20-8-11-25-19(14-20)12-13-32(25)26(34)15-21-16-37-28(31-21)29-17-33/h2-11,14,16-17H,12-13,15H2,1H3,(H,30,35)(H,29,31,33)
InChIKeyANULMVMJILMYNC-UHFFFAOYSA-N
XLogP4.77
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide (CID 86593969) is N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide is COc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)CCN3C(=O)Cc2csc(NC=O)n2)cc1.
What is the InChIKey of N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide?
The InChIKey is ANULMVMJILMYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-36-22-9-6-18(7-10-22)23-4-2-3-5-24(23)27(35)30-20-8-11-25-19(14-20)12-13-32(25)26(34)15-21-16-37-28(31-21)29-17-33/h2-11,14,16-17H,12-13,15H2,1H3,(H,30,35)(H,29,31,33).
What are the key properties of N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide?
N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide has a molecular weight of 512.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindol-5-yl]-2-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 86593969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).