[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid

C23H28F3N3O4 — CID 155849715

IUPAC[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1CCC2(CC1)COCCN2CC1CC1
InChIInChI=1S/C21H27N3O2.C2HF3O2/c25-20(18-3-4-19-17(13-18)5-8-22-19)23-9-6-21(7-10-23)15-26-12-11-24(21)14-16-1-2-16;3-2(4,5)1(6)7/h3-5,8,13,16,22H,1-2,6-7,9-12,14-15H2;(H,6,7)
InChIKeyHBKOTTGMBVUIPQ-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.52
Rot. Bonds3

About [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid

[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155849715) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155849715
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1CCC2(CC1)COCCN2CC1CC1
InChIInChI=1S/C21H27N3O2.C2HF3O2/c25-20(18-3-4-19-17(13-18)5-8-22-19)23-9-6-21(7-10-23)15-26-12-11-24(21)14-16-1-2-16;3-2(4,5)1(6)7/h3-5,8,13,16,22H,1-2,6-7,9-12,14-15H2;(H,6,7)
InChIKeyHBKOTTGMBVUIPQ-UHFFFAOYSA-N
XLogP3.52
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone
CID 97491903
1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155838464
1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155835236
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 97491916
1H-indol-5-yl-[8-(morpholin-4-ylmethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 146066593
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847903
[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 124816715
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 131642167
ethyl formate;1H-indol-5-yl(morpholin-4-yl)methanone
CID 174808821
[2-(1H-indole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
CID 167847240
[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 97451330

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155849715) is [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2[nH]ccc2c1)N1CCC2(CC1)COCCN2CC1CC1.
What is the InChIKey of [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HBKOTTGMBVUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C2HF3O2/c25-20(18-3-4-19-17(13-18)5-8-22-19)23-9-6-21(7-10-23)15-26-12-11-24(21)14-16-1-2-16;3-2(4,5)1(6)7/h3-5,8,13,16,22H,1-2,6-7,9-12,14-15H2;(H,6,7).
What are the key properties of [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).