N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid

C24H26F3N3O2S — CID 167866234

IUPACN-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCSCC2)cc(NC2Cc3[nH]c4ccccc4c3C2)c1
InChIInChI=1S/C22H25N3S.C2HF3O2/c1-2-7-21-19(6-1)20-13-18(14-22(20)24-21)23-17-5-3-4-16(12-17)15-25-8-10-26-11-9-25;3-2(4,5)1(6)7/h1-7,12,18,23-24H,8-11,13-15H2;(H,6,7)
InChIKeyVQSMRJYHSQWAHN-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.93
Rot. Bonds4

About N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid

N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 167866234) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID167866234
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC NameN-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCSCC2)cc(NC2Cc3[nH]c4ccccc4c3C2)c1
InChIInChI=1S/C22H25N3S.C2HF3O2/c1-2-7-21-19(6-1)20-13-18(14-22(20)24-21)23-17-5-3-4-16(12-17)15-25-8-10-26-11-9-25;3-2(4,5)1(6)7/h1-7,12,18,23-24H,8-11,13-15H2;(H,6,7)
InChIKeyVQSMRJYHSQWAHN-UHFFFAOYSA-N
XLogP4.93
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 166289881
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 49005408
N-methyl-N-[2-oxo-2-[3-(thiomorpholin-4-ylmethyl)anilino]ethyl]benzamide
CID 49005460
4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid
CID 154889205
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868
4-[3-(pyrrolidin-1-ylmethyl)anilino]cyclohexan-1-ol
CID 106593822
3-fluoro-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84582022
3-piperidin-4-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 119869797
3-(thian-4-ylamino)benzoic acid
CID 43511387
2-(1-methylindol-3-yl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 166221496
5-cyclopropyl-2-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 86873520

Frequently Asked Questions

What is the IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid (CID 167866234) is N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CN2CCSCC2)cc(NC2Cc3[nH]c4ccccc4c3C2)c1.
What is the InChIKey of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VQSMRJYHSQWAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S.C2HF3O2/c1-2-7-21-19(6-1)20-13-18(14-22(20)24-21)23-17-5-3-4-16(12-17)15-25-8-10-26-11-9-25;3-2(4,5)1(6)7/h1-7,12,18,23-24H,8-11,13-15H2;(H,6,7).
What are the key properties of N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid?
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 477.55 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167866234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).