1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine

C21H23FN4S — CID 153371925

IUPAC1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine
SMILESC=Nc1ccc(N2CCc3c([nH]c4ccc(F)cc34)C2)cc1SCN(C)C
InChIInChI=1S/C21H23FN4S/c1-23-19-7-5-15(11-21(19)27-13-25(2)3)26-9-8-16-17-10-14(22)4-6-18(17)24-20(16)12-26/h4-7,10-11,24H,1,8-9,12-13H2,2-3H3
InChIKeyBXJQODVHNBCOTP-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.81
Rot. Bonds5

About 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine

1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine (PubChem CID 153371925) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine
PubChem CID153371925
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine
SMILESC=Nc1ccc(N2CCc3c([nH]c4ccc(F)cc34)C2)cc1SCN(C)C
InChIInChI=1S/C21H23FN4S/c1-23-19-7-5-15(11-21(19)27-13-25(2)3)26-9-8-16-17-10-14(22)4-6-18(17)24-20(16)12-26/h4-7,10-11,24H,1,8-9,12-13H2,2-3H3
InChIKeyBXJQODVHNBCOTP-UHFFFAOYSA-N
XLogP4.81
TPSA34.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 106821098
4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine
CID 158988056
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
CID 71425514
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
6-fluoro-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 113090116
(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987678
2-ethyl-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 144821043
(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one
CID 154872118
7-fluoro-2-(5-piperidin-1-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 169026161
6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090132
6-[8-[[2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine
CID 139316808

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine (CID 153371925) is 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine is C=Nc1ccc(N2CCc3c([nH]c4ccc(F)cc34)C2)cc1SCN(C)C.
What is the InChIKey of 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine?
The InChIKey is BXJQODVHNBCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S/c1-23-19-7-5-15(11-21(19)27-13-25(2)3)26-9-8-16-17-10-14(22)4-6-18(17)24-20(16)12-26/h4-7,10-11,24H,1,8-9,12-13H2,2-3H3.
What are the key properties of 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine?
1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine has a molecular weight of 382.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(methylideneamino)phenyl]sulfanyl-N,N-dimethylmethanamine is sourced from PubChem (CID 153371925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).