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

C41H37N5O3 — CID 66986471

IUPACN-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)c3ccccc3)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C41H37N5O3/c1-28(2)34-24-35(38(49-27-30-15-9-5-10-16-30)25-37(34)48-26-29-13-7-4-8-14-29)39-43-44-41(42-40(47)31-17-11-6-12-18-31)46(39)33-19-20-36-32(23-33)21-22-45(36)3/h4-25,28H,26-27H2,1-3H3,(H,42,44,47)
InChIKeyGNTAHOQCJMQDHW-UHFFFAOYSA-N
MW647.78 g/mol
LogP8.96
Rot. Bonds11

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

N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]benzamide (PubChem CID 66986471) has the molecular formula C41H37N5O3 and a molecular weight of 647.78 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]benzamide.

Molecular Properties

Compound NameN-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]benzamide
PubChem CID66986471
Molecular FormulaC41H37N5O3
Molecular Weight647.78 g/mol
Exact Mass647.29
IUPAC NameN-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)c3ccccc3)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C41H37N5O3/c1-28(2)34-24-35(38(49-27-30-15-9-5-10-16-30)25-37(34)48-26-29-13-7-4-8-14-29)39-43-44-41(42-40(47)31-17-11-6-12-18-31)46(39)33-19-20-36-32(23-33)21-22-45(36)3/h4-25,28H,26-27H2,1-3H3,(H,42,44,47)
InChIKeyGNTAHOQCJMQDHW-UHFFFAOYSA-N
XLogP8.96
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 58.96
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]benzamide?
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]benzamide (CID 66986471) is N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]benzamide.
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]benzamide?
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]benzamide is CC(C)c1cc(-c2nnc(NC(=O)c3ccccc3)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1.
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]benzamide?
The InChIKey is GNTAHOQCJMQDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N5O3/c1-28(2)34-24-35(38(49-27-30-15-9-5-10-16-30)25-37(34)48-26-29-13-7-4-8-14-29)39-43-44-41(42-40(47)31-17-11-6-12-18-31)46(39)33-19-20-36-32(23-33)21-22-45(36)3/h4-25,28H,26-27H2,1-3H3,(H,42,44,47).
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]benzamide?
N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]benzamide has a molecular weight of 647.78 g/mol, XLogP of 8.96, 11 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]benzamide is sourced from PubChem (CID 66986471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).