9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole

C83H72Cl4N12 — CID 159334462

IUPAC9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole
SMILESC/C=C(\C)n1c2ccccc2c2ccncc21.C/C=C/C(C)=C\n1c2ccccc2c2ccnc(Cl)c21.Cc1cc2c3ccccc3n(C(C)C)c2cn1.Cn1c2ccccc2c2cc(Cl)nc(Cl)c21.Cn1c2ccccc2c2ccnc(Cl)c21.Cn1c2ccccc2c2ccncc21
InChIInChI=1S/C17H15ClN2.C15H16N2.C15H14N2.C12H8Cl2N2.C12H9ClN2.C12H10N2/c1-3-6-12(2)11-20-15-8-5-4-7-13(15)14-9-10-19-17(18)16(14)20;1-10(2)17-14-7-5-4-6-12(14)13-8-11(3)16-9-15(13)17;1-3-11(2)17-14-7-5-4-6-12(14)13-8-9-16-10-15(13)17;1-16-9-5-3-2-4-7(9)8-6-10(13)15-12(14)11(8)16;1-15-10-5-3-2-4-8(10)9-6-7-14-12(13)11(9)15;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14/h3-11H,1-2H3;4-10H,1-3H3;3-10H,1-2H3;2-6H,1H3;2-7H,1H3;2-8H,1H3/b6-3+,12-11-;;11-3+;;;
InChIKeyLFIWKMNOEWHESL-FDXNFSEOSA-N
MW1379.38 g/mol
LogP23.57
Rot. Bonds4

About 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole

9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole (PubChem CID 159334462) has the molecular formula C83H72Cl4N12 and a molecular weight of 1379.38 g/mol. Its IUPAC name is 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole
PubChem CID159334462
Molecular FormulaC83H72Cl4N12
Molecular Weight1379.38 g/mol
Exact Mass1376.48
IUPAC Name9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole
SMILESC/C=C(\C)n1c2ccccc2c2ccncc21.C/C=C/C(C)=C\n1c2ccccc2c2ccnc(Cl)c21.Cc1cc2c3ccccc3n(C(C)C)c2cn1.Cn1c2ccccc2c2cc(Cl)nc(Cl)c21.Cn1c2ccccc2c2ccnc(Cl)c21.Cn1c2ccccc2c2ccncc21
InChIInChI=1S/C17H15ClN2.C15H16N2.C15H14N2.C12H8Cl2N2.C12H9ClN2.C12H10N2/c1-3-6-12(2)11-20-15-8-5-4-7-13(15)14-9-10-19-17(18)16(14)20;1-10(2)17-14-7-5-4-6-12(14)13-8-11(3)16-9-15(13)17;1-3-11(2)17-14-7-5-4-6-12(14)13-8-9-16-10-15(13)17;1-16-9-5-3-2-4-7(9)8-6-10(13)15-12(14)11(8)16;1-15-10-5-3-2-4-8(10)9-6-7-14-12(13)11(9)15;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14/h3-11H,1-2H3;4-10H,1-3H3;3-10H,1-2H3;2-6H,1H3;2-7H,1H3;2-8H,1H3/b6-3+,12-11-;;11-3+;;;
InChIKeyLFIWKMNOEWHESL-FDXNFSEOSA-N
XLogP23.57
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.38
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole with MolForge

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Related Compounds

N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134138895
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
CID 134141881
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride
CID 134154047
1-(2-Chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
CID 71539897
1-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole
CID 44511356
3-[(4-Chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indole
CID 44583476
1-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
CID 44583481
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole
CID 44583483
3-[(4-Chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole
CID 44583484
1-(2-Chlorophenyl)-9-[9-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]nonyl]pyrido[3,4-b]indole
CID 71716732
9-[(3-Chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 127029330
Bis(2-bromo-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);2-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;tris(carbazol-9-ide);chloronickel;2-chloro-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;bis(2-[3-(5-methyl-2-pyridinyl)benzene-2-id-1-yl]-5-(trifluoromethyl)pyridine);tris(nickel(2+))
CID 157384706

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole?
The IUPAC name of 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole (CID 159334462) is 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole.
What is the SMILES notation for 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole?
The canonical SMILES for 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole is C/C=C(\C)n1c2ccccc2c2ccncc21.C/C=C/C(C)=C\n1c2ccccc2c2ccnc(Cl)c21.Cc1cc2c3ccccc3n(C(C)C)c2cn1.Cn1c2ccccc2c2cc(Cl)nc(Cl)c21.Cn1c2ccccc2c2ccnc(Cl)c21.Cn1c2ccccc2c2ccncc21.
What is the InChIKey of 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole?
The InChIKey is LFIWKMNOEWHESL-FDXNFSEOSA-N. The full InChI is InChI=1S/C17H15ClN2.C15H16N2.C15H14N2.C12H8Cl2N2.C12H9ClN2.C12H10N2/c1-3-6-12(2)11-20-15-8-5-4-7-13(15)14-9-10-19-17(18)16(14)20;1-10(2)17-14-7-5-4-6-12(14)13-8-11(3)16-9-15(13)17;1-3-11(2)17-14-7-5-4-6-12(14)13-8-9-16-10-15(13)17;1-16-9-5-3-2-4-7(9)8-6-10(13)15-12(14)11(8)16;1-15-10-5-3-2-4-8(10)9-6-7-14-12(13)11(9)15;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14/h3-11H,1-2H3;4-10H,1-3H3;3-10H,1-2H3;2-6H,1H3;2-7H,1H3;2-8H,1H3/b6-3+,12-11-;;11-3+;;;.
What are the key properties of 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole?
9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole has a molecular weight of 1379.38 g/mol, XLogP of 23.57, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-but-2-en-2-yl]pyrido[3,4-b]indole;1-chloro-9-[(1Z,3E)-2-methylpenta-1,3-dienyl]pyrido[3,4-b]indole;1-chloro-9-methylpyrido[3,4-b]indole;1,3-dichloro-9-methylpyrido[3,4-b]indole;3-methyl-9-propan-2-ylpyrido[3,4-b]indole;9-methylpyrido[3,4-b]indole is sourced from PubChem (CID 159334462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).