5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C43H54ClFN4 — CID 123779125

IUPAC5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CC(C)(F)C=C2CCC(CN3CCc4c(c5cc(Cl)ccc5n4C=C4CC(C)CC(C)C4)C3)C2)CCN(C)C1
InChIInChI=1S/C43H54ClFN4/c1-28-6-10-40-35(19-28)37-25-46(5)14-12-42(37)49(40)27-43(4,45)22-31-7-8-32(20-31)23-47-15-13-41-38(26-47)36-21-34(44)9-11-39(36)48(41)24-33-17-29(2)16-30(3)18-33/h6,9-11,19,21-22,24,29-30,32H,7-8,12-18,20,23,25-27H2,1-5H3
InChIKeyUDQCFYLFHFGQCO-UHFFFAOYSA-N
MW681.38 g/mol
LogP10.36
Rot. Bonds6

About 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 123779125) has the molecular formula C43H54ClFN4 and a molecular weight of 681.38 g/mol. Its IUPAC name is 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID123779125
Molecular FormulaC43H54ClFN4
Molecular Weight681.38 g/mol
Exact Mass680.40
IUPAC Name5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CC(C)(F)C=C2CCC(CN3CCc4c(c5cc(Cl)ccc5n4C=C4CC(C)CC(C)C4)C3)C2)CCN(C)C1
InChIInChI=1S/C43H54ClFN4/c1-28-6-10-40-35(19-28)37-25-46(5)14-12-42(37)49(40)27-43(4,45)22-31-7-8-32(20-31)23-47-15-13-41-38(26-47)36-21-34(44)9-11-39(36)48(41)24-33-17-29(2)16-30(3)18-33/h6,9-11,19,21-22,24,29-30,32H,7-8,12-18,20,23,25-27H2,1-5H3
InChIKeyUDQCFYLFHFGQCO-UHFFFAOYSA-N
XLogP10.36
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.38
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

Dorastine
CID 30530
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
3-[[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162834
3-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162916
3,6-Dichloro-9-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propyl]carbazole
CID 72546780
2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186441
3-[[4-[(2-Chlorophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 1745051
N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134134153
1-[(3-Chlorophenyl)methyl]-5-methyl-3-(piperidin-1-ylmethyl)indole
CID 145967863
2-[4-[5-(3-Chlorocarbazol-9-yl)pentyl]piperazin-1-yl]ethyl-trimethylazanium iodide
CID 168278950
2-[4-[6-(3-Chlorocarbazol-9-yl)hexyl]piperazin-1-yl]ethyl-trimethylazanium iodide
CID 168287467
5-Benzyl-8-chloro-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 50998258

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 123779125) is 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2CC(C)(F)C=C2CCC(CN3CCc4c(c5cc(Cl)ccc5n4C=C4CC(C)CC(C)C4)C3)C2)CCN(C)C1.
What is the InChIKey of 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is UDQCFYLFHFGQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54ClFN4/c1-28-6-10-40-35(19-28)37-25-46(5)14-12-42(37)49(40)27-43(4,45)22-31-7-8-32(20-31)23-47-15-13-41-38(26-47)36-21-34(44)9-11-39(36)48(41)24-33-17-29(2)16-30(3)18-33/h6,9-11,19,21-22,24,29-30,32H,7-8,12-18,20,23,25-27H2,1-5H3.
What are the key properties of 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 681.38 g/mol, XLogP of 10.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[[8-chloro-5-[(3,5-dimethylcyclohexylidene)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]cyclopentylidene]-2-fluoro-2-methylpropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 123779125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).