2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C48H49FN4 — CID 123360159

IUPAC2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC(=Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccc2ccc(CN3CCc4c(c5cc(C)ccc5n4CC(C)c4ccc(F)cc4)C3)cc12
InChIInChI=1S/C48H49FN4/c1-31-9-17-45-41(23-31)43-29-50(5)21-19-47(43)53(45)27-34(4)39-8-6-7-37-12-11-35(25-40(37)39)28-51-22-20-48-44(30-51)42-24-32(2)10-18-46(42)52(48)26-33(3)36-13-15-38(49)16-14-36/h6-18,23-25,27,33H,19-22,26,28-30H2,1-5H3
InChIKeyBNBXYHYSPCLKIO-UHFFFAOYSA-N
MW700.95 g/mol
LogP10.87
Rot. Bonds7

About 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 123360159) has the molecular formula C48H49FN4 and a molecular weight of 700.95 g/mol. Its IUPAC name is 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID123360159
Molecular FormulaC48H49FN4
Molecular Weight700.95 g/mol
Exact Mass700.39
IUPAC Name2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC(=Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccc2ccc(CN3CCc4c(c5cc(C)ccc5n4CC(C)c4ccc(F)cc4)C3)cc12
InChIInChI=1S/C48H49FN4/c1-31-9-17-45-41(23-31)43-29-50(5)21-19-47(43)53(45)27-34(4)39-8-6-7-37-12-11-35(25-40(37)39)28-51-22-20-48-44(30-51)42-24-32(2)10-18-46(42)52(48)26-33(3)36-13-15-38(49)16-14-36/h6-18,23-25,27,33H,19-22,26,28-30H2,1-5H3
InChIKeyBNBXYHYSPCLKIO-UHFFFAOYSA-N
XLogP10.87
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

2,3,4,5-tetrahydro-2,8-dimethyl-5-(4-methylphenethyl)-1H-pyrido[4,3-b]indole
CID 44126269
1h-Indole,3-(4-fluorophenyl)-2,5-dimethyl-1-(1-methyl-4-piperidinyl)-
CID 10427137
5-(4-fluorophenethyl)-2,8-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44126326
2,8-dimethyl-5-[4-(trifluoromethyl)phenethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44126327
2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-carboline-9-yl)nonyl]-1,2,3,4-tetrahydro-beta-carboline
CID 46222450
2-methyl-5-[9-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186442
9-ethyl-3-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]carbazole
CID 71699739
9-Ethyl-3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]carbazole
CID 1744998
1'-[(9-ethyl-9H-carbazol-3-yl)methyl]spiro[indene-1,4'-piperidine]
CID 30979231
2,8-Dimethyl-5-((Z)-2-p-tolylvinyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224881
5-[(Z)-2-(4-fluorophenyl)ethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46224914
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-pyridin-4-ylindole
CID 71508685

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 123360159) is 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CC(=Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccc2ccc(CN3CCc4c(c5cc(C)ccc5n4CC(C)c4ccc(F)cc4)C3)cc12.
What is the InChIKey of 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is BNBXYHYSPCLKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49FN4/c1-31-9-17-45-41(23-31)43-29-50(5)21-19-47(43)53(45)27-34(4)39-8-6-7-37-12-11-35(25-40(37)39)28-51-22-20-48-44(30-51)42-24-32(2)10-18-46(42)52(48)26-33(3)36-13-15-38(49)16-14-36/h6-18,23-25,27,33H,19-22,26,28-30H2,1-5H3.
What are the key properties of 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 700.95 g/mol, XLogP of 10.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]naphthalen-2-yl]methyl]-5-[2-(4-fluorophenyl)propyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 123360159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).