4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile

C37H45N5O6 — CID 102227271

IUPAC4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile
SMILESCOC1C(=O)OC(C)C(C)/C=C(\C)CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c[nH]c3ccccc23)C(=O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C37H45N5O6/c1-21-16-22(2)25(5)48-37(46)33(47-7)32(27-14-12-26(19-38)13-15-27)41-35(44)31(18-28-20-39-30-11-9-8-10-29(28)30)42(6)36(45)24(4)40-34(43)23(3)17-21/h8-16,20,22-25,31-33,39H,17-18H2,1-7H3,(H,40,43)(H,41,44)/b21-16+
InChIKeyVZOLQVCKHACDQW-LTGZKZEYSA-N
MW655.80 g/mol
LogP4.34
Rot. Bonds4

About 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile

4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile (PubChem CID 102227271) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile
PubChem CID102227271
Molecular FormulaC37H45N5O6
Molecular Weight655.80 g/mol
Exact Mass655.34
IUPAC Name4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile
SMILESCOC1C(=O)OC(C)C(C)/C=C(\C)CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c[nH]c3ccccc23)C(=O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C37H45N5O6/c1-21-16-22(2)25(5)48-37(46)33(47-7)32(27-14-12-26(19-38)13-15-27)41-35(44)31(18-28-20-39-30-11-9-8-10-29(28)30)42(6)36(45)24(4)40-34(43)23(3)17-21/h8-16,20,22-25,31-33,39H,17-18H2,1-7H3,(H,40,43)(H,41,44)/b21-16+
InChIKeyVZOLQVCKHACDQW-LTGZKZEYSA-N
XLogP4.34
TPSA153.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.80
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile?
The IUPAC name of 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile (CID 102227271) is 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile.
What is the SMILES notation for 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile?
The canonical SMILES for 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile is COC1C(=O)OC(C)C(C)/C=C(\C)CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c[nH]c3ccccc23)C(=O)NC1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile?
The InChIKey is VZOLQVCKHACDQW-LTGZKZEYSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-21-16-22(2)25(5)48-37(46)33(47-7)32(27-14-12-26(19-38)13-15-27)41-35(44)31(18-28-20-39-30-11-9-8-10-29(28)30)42(6)36(45)24(4)40-34(43)23(3)17-21/h8-16,20,22-25,31-33,39H,17-18H2,1-7H3,(H,40,43)(H,41,44)/b21-16+.
What are the key properties of 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile?
4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile has a molecular weight of 655.80 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(15E)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]benzonitrile is sourced from PubChem (CID 102227271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).