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

C27H27ClN4O3S — CID 71081664

IUPAC2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1c(CC(=O)N(c2nncs2)C2CCCCC2)c2cc(CO)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O3S/c1-17-22(14-25(34)32(27-30-29-16-36-27)21-5-3-2-4-6-21)23-13-18(15-33)7-12-24(23)31(17)26(35)19-8-10-20(28)11-9-19/h7-13,16,21,33H,2-6,14-15H2,1H3
InChIKeySCUBWSNJOJOZKM-UHFFFAOYSA-N
MW523.06 g/mol
LogP5.54
Rot. Bonds6

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

2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 71081664) has the molecular formula C27H27ClN4O3S and a molecular weight of 523.06 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID71081664
Molecular FormulaC27H27ClN4O3S
Molecular Weight523.06 g/mol
Exact Mass522.15
IUPAC Name2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1c(CC(=O)N(c2nncs2)C2CCCCC2)c2cc(CO)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O3S/c1-17-22(14-25(34)32(27-30-29-16-36-27)21-5-3-2-4-6-21)23-13-18(15-33)7-12-24(23)31(17)26(35)19-8-10-20(28)11-9-19/h7-13,16,21,33H,2-6,14-15H2,1H3
InChIKeySCUBWSNJOJOZKM-UHFFFAOYSA-N
XLogP5.54
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71081658
2-[1-(3-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide
CID 71081698
2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-[2-(cyclohexylamino)-2-oxoethyl]acetamide
CID 71081714
(4-chlorophenyl)-[5-(hydroxymethyl)-2,3-dimethylindol-1-yl]methanone
CID 70579907
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-methyl-1-(pyridine-4-carbonyl)indol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 71081719
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclohexyl-N-(cyclohexylcarbamoyl)acetamide;ethane
CID 142077225
CID 89175209
CID 89175209
N-cyclohexyl-2-[5-methoxy-2-methyl-1-(thiophene-2-carbonyl)indol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 58618041
2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-(4-nitrophenyl)-N-[(4-nitrophenyl)carbamoyl]acetamide
CID 89230315
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclopentylacetamide
CID 1265009
4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]-1-cyclopentylbutan-1-one
CID 162271446
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 71081664) is 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide is Cc1c(CC(=O)N(c2nncs2)C2CCCCC2)c2cc(CO)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is SCUBWSNJOJOZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3S/c1-17-22(14-25(34)32(27-30-29-16-36-27)21-5-3-2-4-6-21)23-13-18(15-33)7-12-24(23)31(17)26(35)19-8-10-20(28)11-9-19/h7-13,16,21,33H,2-6,14-15H2,1H3.
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[1-(4-chlorobenzoyl)-5-(hydroxymethyl)-2-methylindol-3-yl]-N-cyclohexyl-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 523.06 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 71081664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).