7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

C36H45BrN4O7 — CID 74400482

IUPAC7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILESCC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(C(O)c2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1
InChIInChI=1S/C36H45BrN4O7/c1-19-15-20(2)17-22(4)48-29(43)18-28(24-11-13-25(42)14-12-24)40-35(46)31(41(6)36(47)23(5)38-34(45)21(3)16-19)32(44)30-26-9-7-8-10-27(26)39-33(30)37/h7-15,20-23,28,31-32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)
InChIKeyRGEDKIOYAMGHKE-UHFFFAOYSA-N
MW725.68 g/mol
LogP5.19
Rot. Bonds3

About 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (PubChem CID 74400482) has the molecular formula C36H45BrN4O7 and a molecular weight of 725.68 g/mol. Its IUPAC name is 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.

Molecular Properties

Compound Name7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
PubChem CID74400482
Molecular FormulaC36H45BrN4O7
Molecular Weight725.68 g/mol
Exact Mass724.25
IUPAC Name7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILESCC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(C(O)c2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1
InChIInChI=1S/C36H45BrN4O7/c1-19-15-20(2)17-22(4)48-29(43)18-28(24-11-13-25(42)14-12-24)40-35(46)31(41(6)36(47)23(5)38-34(45)21(3)16-19)32(44)30-26-9-7-8-10-27(26)39-33(30)37/h7-15,20-23,28,31-32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)
InChIKeyRGEDKIOYAMGHKE-UHFFFAOYSA-N
XLogP5.19
TPSA161.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The IUPAC name of 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (CID 74400482) is 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone.
What is the SMILES notation for 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The canonical SMILES for 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is CC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(C(O)c2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1.
What is the InChIKey of 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
The InChIKey is RGEDKIOYAMGHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BrN4O7/c1-19-15-20(2)17-22(4)48-29(43)18-28(24-11-13-25(42)14-12-24)40-35(46)31(41(6)36(47)23(5)38-34(45)21(3)16-19)32(44)30-26-9-7-8-10-27(26)39-33(30)37/h7-15,20-23,28,31-32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46).
What are the key properties of 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone has a molecular weight of 725.68 g/mol, XLogP of 5.19, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromo-1H-indol-3-yl)-hydroxymethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone is sourced from PubChem (CID 74400482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).