N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine

C42H38Cl2N6 — CID 134138896

IUPACN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine
SMILESClc1cccc(Cn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1
InChIInChI=1S/C42H38Cl2N6/c43-31-11-7-9-29(19-31)27-49-39-15-3-1-13-35(39)37-21-33(47-25-41(37)49)23-45-17-5-6-18-46-24-34-22-38-36-14-2-4-16-40(36)50(42(38)26-48-34)28-30-10-8-12-32(44)20-30/h1-4,7-16,19-22,25-26,45-46H,5-6,17-18,23-24,27-28H2
InChIKeyMWJUMQVVWXFCKZ-UHFFFAOYSA-N
MW697.71 g/mol
LogP9.76
Rot. Bonds13

About N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine

N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine (PubChem CID 134138896) has the molecular formula C42H38Cl2N6 and a molecular weight of 697.71 g/mol. Its IUPAC name is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine
PubChem CID134138896
Molecular FormulaC42H38Cl2N6
Molecular Weight697.71 g/mol
Exact Mass696.25
IUPAC NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine
SMILESClc1cccc(Cn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1
InChIInChI=1S/C42H38Cl2N6/c43-31-11-7-9-29(19-31)27-49-39-15-3-1-13-35(39)37-21-33(47-25-41(37)49)23-45-17-5-6-18-46-24-34-22-38-36-14-2-4-16-40(36)50(42(38)26-48-34)28-30-10-8-12-32(44)20-30/h1-4,7-16,19-22,25-26,45-46H,5-6,17-18,23-24,27-28H2
InChIKeyMWJUMQVVWXFCKZ-UHFFFAOYSA-N
XLogP9.76
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
CID 134130879
9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321511
N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine
CID 56640269
N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 56640129
8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene
CID 156769289
9-[[3-(carbazol-9-ylmethyl)phenyl]methyl]carbazole
CID 67781407
N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 124805206
2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46925353
N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine
CID 134130211
9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole
CID 175287201
9-[(3-chlorophenyl)methyl]carbazole-3-carboximidamide
CID 142911101
N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine
CID 124823651

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine (CID 134138896) is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine is Clc1cccc(Cn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1.
What is the InChIKey of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?
The InChIKey is MWJUMQVVWXFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl2N6/c43-31-11-7-9-29(19-31)27-49-39-15-3-1-13-35(39)37-21-33(47-25-41(37)49)23-45-17-5-6-18-46-24-34-22-38-36-14-2-4-16-40(36)50(42(38)26-48-34)28-30-10-8-12-32(44)20-30/h1-4,7-16,19-22,25-26,45-46H,5-6,17-18,23-24,27-28H2.
What are the key properties of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine?
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine has a molecular weight of 697.71 g/mol, XLogP of 9.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 134138896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).