2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide

C28H26ClN5O4 — CID 135971859

IUPAC2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)COc3ccc(Cl)cc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C28H26ClN5O4/c1-16(2)21-13-22(25(36)14-24(21)35)27-31-32-28(30-26(37)15-38-20-7-4-18(29)5-8-20)34(27)19-6-9-23-17(12-19)10-11-33(23)3/h4-14,16,35-36H,15H2,1-3H3,(H,30,32,37)
InChIKeyCROBZGNMKNEYMY-UHFFFAOYSA-N
MW532.00 g/mol
LogP5.63
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide

2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 135971859) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID135971859
Molecular FormulaC28H26ClN5O4
Molecular Weight532.00 g/mol
Exact Mass531.17
IUPAC Name2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)COc3ccc(Cl)cc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C28H26ClN5O4/c1-16(2)21-13-22(25(36)14-24(21)35)27-31-32-28(30-26(37)15-38-20-7-4-18(29)5-8-20)34(27)19-6-9-23-17(12-19)10-11-33(23)3/h4-14,16,35-36H,15H2,1-3H3,(H,30,32,37)
InChIKeyCROBZGNMKNEYMY-UHFFFAOYSA-N
XLogP5.63
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide (CID 135971859) is 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide is CC(C)c1cc(-c2nnc(NC(=O)COc3ccc(Cl)cc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is CROBZGNMKNEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4/c1-16(2)21-13-22(25(36)14-24(21)35)27-31-32-28(30-26(37)15-38-20-7-4-18(29)5-8-20)34(27)19-6-9-23-17(12-19)10-11-33(23)3/h4-14,16,35-36H,15H2,1-3H3,(H,30,32,37).
What are the key properties of 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 532.00 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 135971859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).