2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide

C28H28ClN3O3S — CID 71081698

IUPAC2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1c(CC(=O)N(c2nccs2)C2CCCCC2)c2cc(CO)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H28ClN3O3S/c1-18-23(16-26(34)32(28-30-12-13-36-28)22-8-3-2-4-9-22)24-14-19(17-33)10-11-25(24)31(18)27(35)20-6-5-7-21(29)15-20/h5-7,10-15,22,33H,2-4,8-9,16-17H2,1H3
InChIKeyWBEUEQQKVZEJQV-UHFFFAOYSA-N
MW522.07 g/mol
LogP6.15
Rot. Bonds6

About 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide

2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 71081698) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID71081698
Molecular FormulaC28H28ClN3O3S
Molecular Weight522.07 g/mol
Exact Mass521.15
IUPAC Name2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1c(CC(=O)N(c2nccs2)C2CCCCC2)c2cc(CO)ccc2n1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H28ClN3O3S/c1-18-23(16-26(34)32(28-30-12-13-36-28)22-8-3-2-4-9-22)24-14-19(17-33)10-11-25(24)31(18)27(35)20-6-5-7-21(29)15-20/h5-7,10-15,22,33H,2-4,8-9,16-17H2,1H3
InChIKeyWBEUEQQKVZEJQV-UHFFFAOYSA-N
XLogP6.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide (CID 71081698) is 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide is Cc1c(CC(=O)N(c2nccs2)C2CCCCC2)c2cc(CO)ccc2n1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WBEUEQQKVZEJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-18-23(16-26(34)32(28-30-12-13-36-28)22-8-3-2-4-9-22)24-14-19(17-33)10-11-25(24)31(18)27(35)20-6-5-7-21(29)15-20/h5-7,10-15,22,33H,2-4,8-9,16-17H2,1H3.
What are the key properties of 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide?
2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 522.07 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 71081698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).