(4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C31H41N3O3 — CID 133077851

About (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133077851) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133077851
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: CCN1CCCCCCN(C(=O)Cn2ccc3ccccc32)[C@@H](CC(C)C)COc2ccccc2C1=O
• InChI: InChI=1S/C31H41N3O3/c1-4-32-18-11-5-6-12-19-34(30(35)22-33-20-17-25-13-7-9-15-28(25)33)26(21-24(2)3)23-37-29-16-10-8-14-27(29)31(32)36/h7-10,13-17,20,24,26H,4-6,11-12,18-19,21-23H2,1-3H3/t26-/m0/s1
• InChIKey: RDWBSFZPNRFVDS-SANMLTNESA-N
• XLogP: 6.00
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The IUPAC name of (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133077851) is (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

What is the SMILES notation for (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The canonical SMILES for (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)Cn2ccc3ccccc32)[C@@H](CC(C)C)COc2ccccc2C1=O.

What is the InChIKey of (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The InChIKey is RDWBSFZPNRFVDS-SANMLTNESA-N. The full InChI is InChI=1S/C31H41N3O3/c1-4-32-18-11-5-6-12-19-34(30(35)22-33-20-17-25-13-7-9-15-28(25)33)26(21-24(2)3)23-37-29-16-10-8-14-27(29)31(32)36/h7-10,13-17,20,24,26H,4-6,11-12,18-19,21-23H2,1-3H3/t26-/m0/s1.

What are the key properties of (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

(4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 503.69 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-12-ethyl-5-(2-indol-1-ylacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133077851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).