(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C22H31N3O2 — CID 124749836

IUPAC(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCc1c(C(=O)N2CCCO[C@H](CN3CCCCC3)C2)[nH]c2ccccc12
InChIInChI=1S/C22H31N3O2/c1-2-18-19-9-4-5-10-20(19)23-21(18)22(26)25-13-8-14-27-17(16-25)15-24-11-6-3-7-12-24/h4-5,9-10,17,23H,2-3,6-8,11-16H2,1H3/t17-/m1/s1
InChIKeyBMEQYVWTLPLLFW-QGZVFWFLSA-N
MW369.51 g/mol
LogP3.45
Rot. Bonds4

About (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124749836) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124749836
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCc1c(C(=O)N2CCCO[C@H](CN3CCCCC3)C2)[nH]c2ccccc12
InChIInChI=1S/C22H31N3O2/c1-2-18-19-9-4-5-10-20(19)23-21(18)22(26)25-13-8-14-27-17(16-25)15-24-11-6-3-7-12-24/h4-5,9-10,17,23H,2-3,6-8,11-16H2,1H3/t17-/m1/s1
InChIKeyBMEQYVWTLPLLFW-QGZVFWFLSA-N
XLogP3.45
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 156605772
[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 50950547
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 69074966
(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 72888830
(3-ethyl-1H-indol-2-yl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 95722969
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
CID 99946860
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
CID 74245990
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 77078935
(3-pyridin-2-yl-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125178364
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816
(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 119059382

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124749836) is (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is CCc1c(C(=O)N2CCCO[C@H](CN3CCCCC3)C2)[nH]c2ccccc12.
What is the InChIKey of (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is BMEQYVWTLPLLFW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-2-18-19-9-4-5-10-20(19)23-21(18)22(26)25-13-8-14-27-17(16-25)15-24-11-6-3-7-12-24/h4-5,9-10,17,23H,2-3,6-8,11-16H2,1H3/t17-/m1/s1.
What are the key properties of (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 369.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124749836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).