(4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C33H45N3O4 — CID 133079400

About (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133079400) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133079400
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: COCCN1CCCCCCN(C(=O)CCc2c[nH]c3ccccc23)[C@@H](CC(C)C)COc2ccccc2C1=O
• InChI: InChI=1S/C33H45N3O4/c1-25(2)22-27-24-40-31-15-9-7-13-29(31)33(38)35(20-21-39-3)18-10-4-5-11-19-36(27)32(37)17-16-26-23-34-30-14-8-6-12-28(26)30/h6-9,12-15,23,25,27,34H,4-5,10-11,16-22,24H2,1-3H3/t27-/m0/s1
• InChIKey: CHOZJTIVPOYNCY-MHZLTWQESA-N
• XLogP: 6.09
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The IUPAC name of (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133079400) is (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-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)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The canonical SMILES for (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is COCCN1CCCCCCN(C(=O)CCc2c[nH]c3ccccc23)[C@@H](CC(C)C)COc2ccccc2C1=O.

What is the InChIKey of (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The InChIKey is CHOZJTIVPOYNCY-MHZLTWQESA-N. The full InChI is InChI=1S/C33H45N3O4/c1-25(2)22-27-24-40-31-15-9-7-13-29(31)33(38)35(20-21-39-3)18-10-4-5-11-19-36(27)32(37)17-16-26-23-34-30-14-8-6-12-28(26)30/h6-9,12-15,23,25,27,34H,4-5,10-11,16-22,24H2,1-3H3/t27-/m0/s1.

What are the key properties of (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

(4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 547.74 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133079400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).