1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C32H42N4O3 — CID 133066834

About 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 133066834) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• PubChem CID: 133066834
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• SMILES: CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1cc3ccc(N(C)C)cc3[nH]1)CC2
• InChI: InChI=1S/C32H42N4O3/c1-34(2)26-14-13-25-21-28(33-27(25)22-26)31(38)36-18-16-32(17-19-36)15-7-6-10-24-9-4-5-11-29(24)39-20-8-12-30(37)35(3)23-32/h4-5,9,11,13-14,21-22,33H,6-8,10,12,15-20,23H2,1-3H3
• InChIKey: JEFSMPAHRANKMA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The IUPAC name of 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 133066834) is 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The canonical SMILES for 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1cc3ccc(N(C)C)cc3[nH]1)CC2.

What is the InChIKey of 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The InChIKey is JEFSMPAHRANKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-34(2)26-14-13-25-21-28(33-27(25)22-26)31(38)36-18-16-32(17-19-36)15-7-6-10-24-9-4-5-11-29(24)39-20-8-12-30(37)35(3)23-32/h4-5,9,11,13-14,21-22,33H,6-8,10,12,15-20,23H2,1-3H3.

What are the key properties of 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 530.71 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 133066834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).