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

C36H35N5O3 — CID 66986539

IUPACN-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C36H35N5O3/c1-24(2)30-20-31(34(44-23-27-13-9-6-10-14-27)21-33(30)43-22-26-11-7-5-8-12-26)35-38-39-36(37-25(3)42)41(35)29-15-16-32-28(19-29)17-18-40(32)4/h5-21,24H,22-23H2,1-4H3,(H,37,39,42)
InChIKeyOHGPYCCYFJWSKY-UHFFFAOYSA-N
MW585.71 g/mol
LogP7.67
Rot. Bonds10

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

N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 66986539) has the molecular formula C36H35N5O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
PubChem CID66986539
Molecular FormulaC36H35N5O3
Molecular Weight585.71 g/mol
Exact Mass585.27
IUPAC NameN-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C36H35N5O3/c1-24(2)30-20-31(34(44-23-27-13-9-6-10-14-27)21-33(30)43-22-26-11-7-5-8-12-26)35-38-39-36(37-25(3)42)41(35)29-15-16-32-28(19-29)17-18-40(32)4/h5-21,24H,22-23H2,1-4H3,(H,37,39,42)
InChIKeyOHGPYCCYFJWSKY-UHFFFAOYSA-N
XLogP7.67
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide (CID 66986539) is N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide is CC(=O)Nc1nnc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)n1-c1ccc2c(ccn2C)c1.
What is the InChIKey of N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is OHGPYCCYFJWSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3/c1-24(2)30-20-31(34(44-23-27-13-9-6-10-14-27)21-33(30)43-22-26-11-7-5-8-12-26)35-38-39-36(37-25(3)42)41(35)29-15-16-32-28(19-29)17-18-40(32)4/h5-21,24H,22-23H2,1-4H3,(H,37,39,42).
What are the key properties of N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide?
N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 585.71 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 66986539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).