15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

C28H32ClN3O3 — CID 133070391

IUPAC15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C28H32ClN3O3/c29-21-9-10-25-22(18-21)26(33)30-19-28(11-5-1-2-6-16-35-25)12-14-32(15-13-28)27(34)24-17-20-7-3-4-8-23(20)31-24/h3-4,7-10,17-18,31H,1-2,5-6,11-16,19H2,(H,30,33)
InChIKeyICADAXVVNDMRFP-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.82
Rot. Bonds1

About 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (PubChem CID 133070391) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.

Molecular Properties

Compound Name15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
PubChem CID133070391
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C28H32ClN3O3/c29-21-9-10-25-22(18-21)26(33)30-19-28(11-5-1-2-6-16-35-25)12-14-32(15-13-28)27(34)24-17-20-7-3-4-8-23(20)31-24/h3-4,7-10,17-18,31H,1-2,5-6,11-16,19H2,(H,30,33)
InChIKeyICADAXVVNDMRFP-UHFFFAOYSA-N
XLogP5.82
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one with MolForge

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Related Compounds

14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039
15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069021
14-chloro-1'-(2,5-difluorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069184
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
1'-(1,3-benzodioxole-5-carbonyl)-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068181
16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one
CID 133066492
14-chloro-1'-(3,5-dimethoxybenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068987
14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133066089
15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 110064554
15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069095
1'-[3-(benzimidazol-1-yl)propanoyl]-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133072362
1'-[3-(benzimidazol-1-yl)propanoyl]-15-chlorospiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133072427

Frequently Asked Questions

What is the IUPAC name of 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The IUPAC name of 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (CID 133070391) is 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.
What is the SMILES notation for 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The canonical SMILES for 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is O=C1NCC2(CCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1cc3ccccc3[nH]1)CC2.
What is the InChIKey of 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The InChIKey is ICADAXVVNDMRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c29-21-9-10-25-22(18-21)26(33)30-19-28(11-5-1-2-6-16-35-25)12-14-32(15-13-28)27(34)24-17-20-7-3-4-8-23(20)31-24/h3-4,7-10,17-18,31H,1-2,5-6,11-16,19H2,(H,30,33).
What are the key properties of 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one has a molecular weight of 494.04 g/mol, XLogP of 5.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is sourced from PubChem (CID 133070391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).