(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone

C29H37N3O2 — CID 110068733

IUPAC(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
SMILESCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)C1
InChIInChI=1S/C29H37N3O2/c1-30-19-20-34-27-13-6-3-9-23(27)10-7-8-14-29(22-30)15-17-32(18-16-29)28(33)25-21-31(2)26-12-5-4-11-24(25)26/h3-6,9,11-13,21H,7-8,10,14-20,22H2,1-2H3
InChIKeyPLDWMGOHURRNQG-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.14
Rot. Bonds1

About (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone

(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone (PubChem CID 110068733) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
PubChem CID110068733
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
SMILESCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)C1
InChIInChI=1S/C29H37N3O2/c1-30-19-20-34-27-13-6-3-9-23(27)10-7-8-14-29(22-30)15-17-32(18-16-29)28(33)25-21-31(2)26-12-5-4-11-24(25)26/h3-6,9,11-13,21H,7-8,10,14-20,22H2,1-2H3
InChIKeyPLDWMGOHURRNQG-UHFFFAOYSA-N
XLogP5.14
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone with MolForge

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Related Compounds

(2-methylphenyl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 133072933
(5-methyl-1,2-oxazol-4-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068724
1-[3-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)azetidin-1-yl]ethanone
CID 110073286
4-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 110068742
2-(1-methylpiperidin-4-yl)-1-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110073293
2-[2-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-oxoethoxy]acetic acid
CID 110072297
1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-(1-methylindol-3-yl)ethanone
CID 110068968
3-(1'-acetylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-5-carbonyl)-1,6-dimethylpyridin-2-one
CID 110065150
1'-(1-methylindole-3-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067817
[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1-methylpyrazol-4-yl)methanone
CID 110072008
(9R,10S)-9,10-dihydroxy-5-methyl-1'-(1-methylindole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110069521
(1,3-dimethylpyrazol-4-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 133073358

Frequently Asked Questions

What is the IUPAC name of (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone (CID 110068733) is (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone is CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)C1.
What is the InChIKey of (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone?
The InChIKey is PLDWMGOHURRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-30-19-20-34-27-13-6-3-9-23(27)10-7-8-14-29(22-30)15-17-32(18-16-29)28(33)25-21-31(2)26-12-5-4-11-24(25)26/h3-6,9,11-13,21H,7-8,10,14-20,22H2,1-2H3.
What are the key properties of (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone?
(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone has a molecular weight of 459.63 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 110068733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).