4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C28H27F6N3O4 — CID 72720579

IUPAC4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cc[nH]c5c4)c(F)c3F)CC2)CN1C1CC1
InChIInChI=1S/C26H26F3N3O2.C2HF3O2/c27-21-12-19(17-2-1-16-5-8-30-22(16)11-17)24(28)25(29)20(21)13-31-9-6-26(7-10-31)15-32(18-3-4-18)23(33)14-34-26;3-2(4,5)1(6)7/h1-2,5,8,11-12,18,30H,3-4,6-7,9-10,13-15H2;(H,6,7)
InChIKeyDCIMEJBJYAFELP-UHFFFAOYSA-N
MW583.53 g/mol
LogP5.24
Rot. Bonds4

About 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 72720579) has the molecular formula C28H27F6N3O4 and a molecular weight of 583.53 g/mol. Its IUPAC name is 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID72720579
Molecular FormulaC28H27F6N3O4
Molecular Weight583.53 g/mol
Exact Mass583.19
IUPAC Name4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cc[nH]c5c4)c(F)c3F)CC2)CN1C1CC1
InChIInChI=1S/C26H26F3N3O2.C2HF3O2/c27-21-12-19(17-2-1-16-5-8-30-22(16)11-17)24(28)25(29)20(21)13-31-9-6-26(7-10-31)15-32(18-3-4-18)23(33)14-34-26;3-2(4,5)1(6)7/h1-2,5,8,11-12,18,30H,3-4,6-7,9-10,13-15H2;(H,6,7)
InChIKeyDCIMEJBJYAFELP-UHFFFAOYSA-N
XLogP5.24
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10432325
9-[2-(3-Indolyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20537368
[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl] acetate
CID 44449174
(2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)-6-methylindol-3-yl]methyl]morpholine-2-carboxamide
CID 59494958
(2R)-N-cyclopropyl-N-[(1R)-1-[1-(3-methoxypropyl)-3-methylindol-6-yl]ethyl]morpholine-2-carboxamide
CID 68309982
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10025437
3-[(2,4-difluorophenyl)methyl]-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10321179
N-benzyl-N-[[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-hydroxypiperidin-4-yl]methyl]acetamide
CID 10342250
3-benzhydryl-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10390570
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10477484
4-[(benzylamino)methyl]-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 44523410
3-[[4-[2-(benzylamino)ethyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-1H-indole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 44530475

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 72720579) is 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cc[nH]c5c4)c(F)c3F)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DCIMEJBJYAFELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C2HF3O2/c27-21-12-19(17-2-1-16-5-8-30-22(16)11-17)24(28)25(29)20(21)13-31-9-6-26(7-10-31)15-32(18-3-4-18)23(33)14-34-26;3-2(4,5)1(6)7/h1-2,5,8,11-12,18,30H,3-4,6-7,9-10,13-15H2;(H,6,7).
What are the key properties of 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 583.53 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[[2,3,6-trifluoro-4-(1H-indol-6-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72720579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).