(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C22H31N3O2 — CID 72888830

IUPAC(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cccc2cc(C(=O)N3CCCOC(CN4CCCCC4)C3)n(C)c12
InChIInChI=1S/C22H31N3O2/c1-17-8-6-9-18-14-20(23(2)21(17)18)22(26)25-12-7-13-27-19(16-25)15-24-10-4-3-5-11-24/h6,8-9,14,19H,3-5,7,10-13,15-16H2,1-2H3
InChIKeyXLEZQEIKTYEJAV-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.20
Rot. Bonds3

About (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 72888830) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID72888830
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cccc2cc(C(=O)N3CCCOC(CN4CCCCC4)C3)n(C)c12
InChIInChI=1S/C22H31N3O2/c1-17-8-6-9-18-14-20(23(2)21(17)18)22(26)25-12-7-13-27-19(16-25)15-24-10-4-3-5-11-24/h6,8-9,14,19H,3-5,7,10-13,15-16H2,1-2H3
InChIKeyXLEZQEIKTYEJAV-UHFFFAOYSA-N
XLogP3.20
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
CID 99946860
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
(1,7-dimethylindol-2-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
CID 131928377
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
(4,4-difluoropiperidin-1-yl)-(1,7-dimethylindol-2-yl)methanone
CID 72848626
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124749836
(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70735316
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
(1,7-dimethylindol-2-yl)-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97148687
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816

Frequently Asked Questions

What is the IUPAC name of (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 72888830) is (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cccc2cc(C(=O)N3CCCOC(CN4CCCCC4)C3)n(C)c12.
What is the InChIKey of (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is XLEZQEIKTYEJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-17-8-6-9-18-14-20(23(2)21(17)18)22(26)25-12-7-13-27-19(16-25)15-24-10-4-3-5-11-24/h6,8-9,14,19H,3-5,7,10-13,15-16H2,1-2H3.
What are the key properties of (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 369.51 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 72888830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).