N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine

C23H24F3N3O — CID 170958634

IUPACN-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
SMILESC[C@@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C23H24F3N3O/c1-14-9-10-29(12-14)19-13-30-20-8-3-2-5-15(20)22(19)28-18-7-4-6-17-16(18)11-21(27-17)23(24,25)26/h2-8,11,14,19,22,27-28H,9-10,12-13H2,1H3/t14-,19+,22+/m1/s1
InChIKeyPSWYOAVLWQXBHS-LNHNDHHWSA-N
MW415.46 g/mol
LogP5.44
Rot. Bonds3

About N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine

N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine (PubChem CID 170958634) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
PubChem CID170958634
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC NameN-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
SMILESC[C@@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C23H24F3N3O/c1-14-9-10-29(12-14)19-13-30-20-8-3-2-5-15(20)22(19)28-18-7-4-6-17-16(18)11-21(27-17)23(24,25)26/h2-8,11,14,19,22,27-28H,9-10,12-13H2,1H3/t14-,19+,22+/m1/s1
InChIKeyPSWYOAVLWQXBHS-LNHNDHHWSA-N
XLogP5.44
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
The IUPAC name of N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine (CID 170958634) is N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine.
What is the SMILES notation for N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
The canonical SMILES for N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine is C[C@@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
The InChIKey is PSWYOAVLWQXBHS-LNHNDHHWSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-14-9-10-29(12-14)19-13-30-20-8-3-2-5-15(20)22(19)28-18-7-4-6-17-16(18)11-21(27-17)23(24,25)26/h2-8,11,14,19,22,27-28H,9-10,12-13H2,1H3/t14-,19+,22+/m1/s1.
What are the key properties of N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine?
N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine has a molecular weight of 415.46 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine is sourced from PubChem (CID 170958634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).