2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C44H49ClF2N6 — CID 123436509

IUPAC2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1=CN=CC=C(C(C)(F)Cn2c3c(c4cc(C)ccc42)CN(Cc2ccc(C(C)(F)Cn4c5c(c6cc(Cl)ccc64)CN(C)CC5)cn2)CC3)C1C
InChIInChI=1S/C44H49ClF2N6/c1-28-7-11-39-34(19-28)37-25-51(18-15-42(37)53(39)27-44(5,47)38-13-16-48-21-29(2)30(38)3)23-33-10-8-31(22-49-33)43(4,46)26-52-40-12-9-32(45)20-35(40)36-24-50(6)17-14-41(36)52/h7-13,16,19-22,30H,14-15,17-18,23-27H2,1-6H3
InChIKeyZHDOOTLJEHVWEL-UHFFFAOYSA-N
MW735.37 g/mol
LogP9.66
Rot. Bonds8

About 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 123436509) has the molecular formula C44H49ClF2N6 and a molecular weight of 735.37 g/mol. Its IUPAC name is 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID123436509
Molecular FormulaC44H49ClF2N6
Molecular Weight735.37 g/mol
Exact Mass734.37
IUPAC Name2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1=CN=CC=C(C(C)(F)Cn2c3c(c4cc(C)ccc42)CN(Cc2ccc(C(C)(F)Cn4c5c(c6cc(Cl)ccc64)CN(C)CC5)cn2)CC3)C1C
InChIInChI=1S/C44H49ClF2N6/c1-28-7-11-39-34(19-28)37-25-51(18-15-42(37)53(39)27-44(5,47)38-13-16-48-21-29(2)30(38)3)23-33-10-8-31(22-49-33)43(4,46)26-52-40-12-9-32(45)20-35(40)36-24-50(6)17-14-41(36)52/h7-13,16,19-22,30H,14-15,17-18,23-27H2,1-6H3
InChIKeyZHDOOTLJEHVWEL-UHFFFAOYSA-N
XLogP9.66
TPSA41.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.37
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

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9-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-2-(2-pyridin-2-yl-ethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
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6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578489
6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
CID 44578520
6-chloro-2-[10-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)decyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578552
6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 44578554
US10660877, Example 760
CID 134329275
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]pentane-1,5-diamine;hydrochloride
CID 134131323
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 123436509) is 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CC1=CN=CC=C(C(C)(F)Cn2c3c(c4cc(C)ccc42)CN(Cc2ccc(C(C)(F)Cn4c5c(c6cc(Cl)ccc64)CN(C)CC5)cn2)CC3)C1C.
What is the InChIKey of 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is ZHDOOTLJEHVWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClF2N6/c1-28-7-11-39-34(19-28)37-25-51(18-15-42(37)53(39)27-44(5,47)38-13-16-48-21-29(2)30(38)3)23-33-10-8-31(22-49-33)43(4,46)26-52-40-12-9-32(45)20-35(40)36-24-50(6)17-14-41(36)52/h7-13,16,19-22,30H,14-15,17-18,23-27H2,1-6H3.
What are the key properties of 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 735.37 g/mol, XLogP of 9.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-fluoropropan-2-yl]-2-pyridinyl]methyl]-5-[2-(3,4-dimethyl-4H-azepin-5-yl)-2-fluoropropyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 123436509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).