[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone

C20H27N3O3 — CID 124816715

IUPAC[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
SMILESCN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3ccc4[nH]ccc4c3)C2)O1
InChIInChI=1S/C20H27N3O3/c1-22(2)12-17-5-7-20(26-17)13-23(9-10-25-14-20)19(24)16-3-4-18-15(11-16)6-8-21-18/h3-4,6,8,11,17,21H,5,7,9-10,12-14H2,1-2H3/t17-,20-/m0/s1
InChIKeyMFGREFXBVQGPRC-PXNSSMCTSA-N
MW357.45 g/mol
LogP2.12
Rot. Bonds3

About [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone

[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone (PubChem CID 124816715) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
PubChem CID124816715
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
SMILESCN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3ccc4[nH]ccc4c3)C2)O1
InChIInChI=1S/C20H27N3O3/c1-22(2)12-17-5-7-20(26-17)13-23(9-10-25-14-20)19(24)16-3-4-18-15(11-16)6-8-21-18/h3-4,6,8,11,17,21H,5,7,9-10,12-14H2,1-2H3/t17-,20-/m0/s1
InChIKeyMFGREFXBVQGPRC-PXNSSMCTSA-N
XLogP2.12
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 131642167
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 97385823
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
CID 124818113
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131669528
1H-indol-5-yl(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 91767064
1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
CID 97385846
1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385828
ethyl formate;1H-indol-5-yl(morpholin-4-yl)methanone
CID 174808821
1H-indol-5-yl-[8-(morpholin-4-ylmethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 146066593
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155849715

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone (CID 124816715) is [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone is CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3ccc4[nH]ccc4c3)C2)O1.
What is the InChIKey of [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone?
The InChIKey is MFGREFXBVQGPRC-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-22(2)12-17-5-7-20(26-17)13-23(9-10-25-14-20)19(24)16-3-4-18-15(11-16)6-8-21-18/h3-4,6,8,11,17,21H,5,7,9-10,12-14H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone?
[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone has a molecular weight of 357.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 124816715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).