2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline

C52H35BrN8O — CID 161217910

IUPAC2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
SMILESCc1cc(Br)cc2c(C3=Nc4c(c5cccnc5c5ncccc45)C3)c[nH]c12.c1ccc(COc2ccc3[nH]cc(C4=Nc5c(c6cccnc6c6ncccc56)C4)c3c2)cc1
InChIInChI=1S/C29H20N4O.C23H15BrN4/c1-2-6-18(7-3-1)17-34-19-10-11-25-22(14-19)24(16-32-25)26-15-23-20-8-4-12-30-28(20)29-21(27(23)33-26)9-5-13-31-29;1-12-8-13(24)9-16-18(11-27-20(12)16)19-10-17-14-4-2-6-25-22(14)23-15(21(17)28-19)5-3-7-26-23/h1-14,16,32H,15,17H2;2-9,11,27H,10H2,1H3
InChIKeyUXCRQPSZPZBPSL-UHFFFAOYSA-N
MW867.81 g/mol
LogP12.53
Rot. Bonds5

About 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline

2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline (PubChem CID 161217910) has the molecular formula C52H35BrN8O and a molecular weight of 867.81 g/mol. Its IUPAC name is 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
PubChem CID161217910
Molecular FormulaC52H35BrN8O
Molecular Weight867.81 g/mol
Exact Mass866.21
IUPAC Name2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
SMILESCc1cc(Br)cc2c(C3=Nc4c(c5cccnc5c5ncccc45)C3)c[nH]c12.c1ccc(COc2ccc3[nH]cc(C4=Nc5c(c6cccnc6c6ncccc56)C4)c3c2)cc1
InChIInChI=1S/C29H20N4O.C23H15BrN4/c1-2-6-18(7-3-1)17-34-19-10-11-25-22(14-19)24(16-32-25)26-15-23-20-8-4-12-30-28(20)29-21(27(23)33-26)9-5-13-31-29;1-12-8-13(24)9-16-18(11-27-20(12)16)19-10-17-14-4-2-6-25-22(14)23-15(21(17)28-19)5-3-7-26-23/h1-14,16,32H,15,17H2;2-9,11,27H,10H2,1H3
InChIKeyUXCRQPSZPZBPSL-UHFFFAOYSA-N
XLogP12.53
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.81
LogP ≤ 512.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine
CID 15156585
29-Dodecoxy-8-(5-dodecoxy-6,9-dimethyl-1,10-phenanthrolin-2-yl)-4,18,22,30,38,39-hexamethyl-13-phenyl-6,11,15,20,34,37-hexazadecacyclo[23.8.4.19,12.114,17.02,10.03,7.016,24.019,23.028,36.031,35]nonatriaconta-1(34),2,4,7,9,12(39),14(38),16(24),17,19(23),21,25(37),26,28,30,32,35-heptadecaene
CID 89988778
5-Dodecoxy-2-[4-[6-dodecoxy-5-methyl-9-(3,4,7-trimethyl-1,5-dihydropyrrolo[2,3-f]indol-8-yl)-1,10-phenanthrolin-2-yl]-3,7-dimethyl-1,5-dihydropyrrolo[2,3-f]indol-8-yl]-6,9-dimethyl-1,10-phenanthroline
CID 89988780
5-(1-methylindol-6-yl)-7-(pyridin-3-ylmethoxy)quinoxaline;8-(1-methylpyrrolo[3,2-b]pyridin-6-yl)-N-(1-pyridin-3-ylethyl)quinoxalin-6-amine
CID 160174214
2-(5,7-dibromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(1-methoxy-2-phenylindol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(7-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 160531246
2-amino-1-[5-amino-2-(1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-ium-1-yl]ethanone;2-amino-1-[3-(5-amino-1H-phenanthro[9,10-d]imidazol-2-yl)indol-1-yl]ethanone;2-(5,7-dibromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 161046062
2-amino-1-[5-amino-2-(1H-indol-3-yl)phenanthro[9,10-d]imidazol-1-yl]ethanone;2-amino-1-[3-(5-amino-1H-phenanthro[9,10-d]imidazol-2-yl)indol-1-yl]ethanone;2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 161755507
8-bromo-5-pyridin-3-ylpyrido[3,2-b]indole;deuterium monohydride;2,7-dimethyl-10-(5-pyridin-3-ylpyrido[3,2-b]indol-8-yl)spiro[acridine-9,9'-xanthene];3,6-dimethylspiro[9H-anthracene-10,9'-xanthene]
CID 161957354
[2-[2-[4-[1-[2-[6-(azaniumylmethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylazanium
CID 101617355
12-Bromo-9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(24),20,22,25(30),26,28-pentadecaene
CID 132580803
2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 159583307

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
The IUPAC name of 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline (CID 161217910) is 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline.
What is the SMILES notation for 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
The canonical SMILES for 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline is Cc1cc(Br)cc2c(C3=Nc4c(c5cccnc5c5ncccc45)C3)c[nH]c12.c1ccc(COc2ccc3[nH]cc(C4=Nc5c(c6cccnc6c6ncccc56)C4)c3c2)cc1.
What is the InChIKey of 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
The InChIKey is UXCRQPSZPZBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O.C23H15BrN4/c1-2-6-18(7-3-1)17-34-19-10-11-25-22(14-19)24(16-32-25)26-15-23-20-8-4-12-30-28(20)29-21(27(23)33-26)9-5-13-31-29;1-12-8-13(24)9-16-18(11-27-20(12)16)19-10-17-14-4-2-6-25-22(14)23-15(21(17)28-19)5-3-7-26-23/h1-14,16,32H,15,17H2;2-9,11,27H,10H2,1H3.
What are the key properties of 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline has a molecular weight of 867.81 g/mol, XLogP of 12.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-7-methyl-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline is sourced from PubChem (CID 161217910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).