(1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 176532524) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	176532524
Molecular Formula	C25H30N4O4
Molecular Weight	450.54 g/mol
Exact Mass	450.23
IUPAC Name	(1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(NCCN1CCOCC1)C1C2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)C13)O2
InChI	InChI=1S/C25H30N4O4/c30-23(26-8-10-28-11-13-32-14-12-28)21-20-5-7-25(33-20)16-29(24(31)22(21)25)9-6-17-15-27-19-4-2-1-3-18(17)19/h1-5,7,15,20-22,27H,6,8-14,16H2,(H,26,30)/t20?,21?,22?,25-/m1/s1
InChIKey	WGFFASBCXBZDDT-NXGWVLSSSA-N
XLogP	0.94
TPSA	86.90 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 176532524) is (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCCN1CCOCC1)C1C2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)C13)O2.

What is the InChIKey of (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is WGFFASBCXBZDDT-NXGWVLSSSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-23(26-8-10-28-11-13-32-14-12-28)21-20-5-7-25(33-20)16-29(24(31)22(21)25)9-6-17-15-27-19-4-2-1-3-18(17)19/h1-5,7,15,20-22,27H,6,8-14,16H2,(H,26,30)/t20?,21?,22?,25-/m1/s1.

What are the key properties of (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[2-(1H-indol-3-yl)ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 176532524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).