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

C36H46N4O8 — CID 75091270

IUPAC7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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(CC2(O)C(=O)Nc3ccccc32)N(C)C(=O)C(C)NC(=O)C(C)C1
InChIInChI=1S/C36H46N4O8/c1-20-15-21(2)17-23(4)48-31(42)18-29(25-11-13-26(41)14-12-25)38-33(44)30(40(6)34(45)24(5)37-32(43)22(3)16-20)19-36(47)27-9-7-8-10-28(27)39-35(36)46/h7-15,21-24,29-30,41,47H,16-19H2,1-6H3,(H,37,43)(H,38,44)(H,39,46)
InChIKeyRSWCRIZKTCXEMI-UHFFFAOYSA-N
MW662.78 g/mol
LogP3.45
Rot. Bonds3

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

7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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 75091270) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is 7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
PubChem CID75091270
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Name7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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(CC2(O)C(=O)Nc3ccccc32)N(C)C(=O)C(C)NC(=O)C(C)C1
InChIInChI=1S/C36H46N4O8/c1-20-15-21(2)17-23(4)48-31(42)18-29(25-11-13-26(41)14-12-25)38-33(44)30(40(6)34(45)24(5)37-32(43)22(3)16-20)19-36(47)27-9-7-8-10-28(27)39-35(36)46/h7-15,21-24,29-30,41,47H,16-19H2,1-6H3,(H,37,43)(H,38,44)(H,39,46)
InChIKeyRSWCRIZKTCXEMI-UHFFFAOYSA-N
XLogP3.45
TPSA174.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone (CID 75091270) is 7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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(CC2(O)C(=O)Nc3ccccc32)N(C)C(=O)C(C)NC(=O)C(C)C1.
What is the InChIKey of 7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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 RSWCRIZKTCXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-20-15-21(2)17-23(4)48-31(42)18-29(25-11-13-26(41)14-12-25)38-33(44)30(40(6)34(45)24(5)37-32(43)22(3)16-20)19-36(47)27-9-7-8-10-28(27)39-35(36)46/h7-15,21-24,29-30,41,47H,16-19H2,1-6H3,(H,37,43)(H,38,44)(H,39,46).
What are the key properties of 7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone?
7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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 662.78 g/mol, XLogP of 3.45, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-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 75091270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).