N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid

C21H28F3N3O4 — CID 155836128

IUPACN-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)C2(CC2C(=O)NCCN(C)C)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-13(2)12-22-16-8-6-5-7-14(16)19(18(22)24)11-15(19)17(23)20-9-10-21(3)4;3-2(4,5)1(6)7/h5-8,13,15H,9-12H2,1-4H3,(H,20,23);(H,6,7)
InChIKeyDBDGCOGVDYLCSN-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.26
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836128) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836128
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC NameN-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)C2(CC2C(=O)NCCN(C)C)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-13(2)12-22-16-8-6-5-7-14(16)19(18(22)24)11-15(19)17(23)20-9-10-21(3)4;3-2(4,5)1(6)7/h5-8,13,15H,9-12H2,1-4H3,(H,20,23);(H,6,7)
InChIKeyDBDGCOGVDYLCSN-UHFFFAOYSA-N
XLogP2.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(2-methylpropyl)-2'-oxo-N-(pyridin-3-ylmethyl)spiro[cyclopropane-2,3'-indole]-1-carboxamide
CID 131648614
1'-(cyclopropylmethyl)-1-(2-methylpropyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 155833256
1-(2-methylpropyl)-1'-(oxan-4-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118744920
1'-(furan-3-ylmethyl)-1-(2-methylpropyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118743280
(2'S,3S)-N-[2-(dimethylamino)ethyl]-1-methylspiro[2H-indole-3,4'-oxolane]-2'-carboxamide
CID 98781646
(2'S,3R)-N-[2-(dimethylamino)ethyl]-1-methylspiro[2H-indole-3,4'-oxolane]-2'-carboxamide
CID 98781644
N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155835604
N-(2-aminoethyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
CID 134073266
N-[2-(dimethylamino)ethyl]-2-[1'-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155843627
cis-(1S,2R)-N-[2-(dimethylamino)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 40540857
N-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110702966
7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
CID 155861692

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155836128) is N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CN1C(=O)C2(CC2C(=O)NCCN(C)C)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DBDGCOGVDYLCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c1-13(2)12-22-16-8-6-5-7-14(16)19(18(22)24)11-15(19)17(23)20-9-10-21(3)4;3-2(4,5)1(6)7/h5-8,13,15H,9-12H2,1-4H3,(H,20,23);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1'-(2-methylpropyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).