(6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one

C21H27N3O2 — CID 155917065

IUPAC(6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC[C@@]2(CCCNC2=O)[C@H]1C
InChIInChI=1S/C21H27N3O2/c1-14-17(16-7-3-4-8-18(16)23-14)13-19(25)24-12-6-10-21(15(24)2)9-5-11-22-20(21)26/h3-4,7-8,15,23H,5-6,9-13H2,1-2H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyRUCABFBBBLTRIV-VFNWGFHPSA-N
MW353.47 g/mol
LogP2.93
Rot. Bonds2

About (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one

(6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155917065) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155917065
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC[C@@]2(CCCNC2=O)[C@H]1C
InChIInChI=1S/C21H27N3O2/c1-14-17(16-7-3-4-8-18(16)23-14)13-19(25)24-12-6-10-21(15(24)2)9-5-11-22-20(21)26/h3-4,7-8,15,23H,5-6,9-13H2,1-2H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyRUCABFBBBLTRIV-VFNWGFHPSA-N
XLogP2.93
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 135108380
2-[2-[2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4994200
methyl 2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidine-1-carboxylate
CID 4996754
2-(2-methyl-1H-indol-3-yl)-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 86818687
1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72930165
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 113211353
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one (CID 155917065) is (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one is Cc1[nH]c2ccccc2c1CC(=O)N1CCC[C@@]2(CCCNC2=O)[C@H]1C.
What is the InChIKey of (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is RUCABFBBBLTRIV-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-17(16-7-3-4-8-18(16)23-14)13-19(25)24-12-6-10-21(15(24)2)9-5-11-22-20(21)26/h3-4,7-8,15,23H,5-6,9-13H2,1-2H3,(H,22,26)/t15-,21+/m1/s1.
What are the key properties of (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one?
(6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-methyl-8-[2-(2-methyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155917065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).