2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C29H30ClN3O3S — CID 71081658

IUPAC2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(N(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(CO)cc23)C2CCCCC2)n1
InChIInChI=1S/C29H30ClN3O3S/c1-18-17-37-29(31-18)33(23-6-4-3-5-7-23)27(35)15-24-19(2)32(26-13-8-20(16-34)14-25(24)26)28(36)21-9-11-22(30)12-10-21/h8-14,17,23,34H,3-7,15-16H2,1-2H3
InChIKeyCPJMLCVPYPPPFN-UHFFFAOYSA-N
MW536.10 g/mol
LogP6.46
Rot. Bonds6

About 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 71081658) has the molecular formula C29H30ClN3O3S and a molecular weight of 536.10 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID71081658
Molecular FormulaC29H30ClN3O3S
Molecular Weight536.10 g/mol
Exact Mass535.17
IUPAC Name2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(N(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(CO)cc23)C2CCCCC2)n1
InChIInChI=1S/C29H30ClN3O3S/c1-18-17-37-29(31-18)33(23-6-4-3-5-7-23)27(35)15-24-19(2)32(26-13-8-20(16-34)14-25(24)26)28(36)21-9-11-22(30)12-10-21/h8-14,17,23,34H,3-7,15-16H2,1-2H3
InChIKeyCPJMLCVPYPPPFN-UHFFFAOYSA-N
XLogP6.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 71081658) is 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(N(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(CO)cc23)C2CCCCC2)n1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is CPJMLCVPYPPPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3S/c1-18-17-37-29(31-18)33(23-6-4-3-5-7-23)27(35)15-24-19(2)32(26-13-8-20(16-34)14-25(24)26)28(36)21-9-11-22(30)12-10-21/h8-14,17,23,34H,3-7,15-16H2,1-2H3.
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 536.10 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 71081658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).