3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

C45H32N10O2 — CID 158451098

IUPAC3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCOc1ccc2[nH]c(C)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1.Cc1[nH]c2ccc(O)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1
InChIInChI=1S/C23H17N5O.C22H15N5O/c1-12-18(16-11-13(29-2)7-8-17(16)26-12)23-27-21-14-5-3-9-24-19(14)20-15(22(21)28-23)6-4-10-25-20;1-11-17(15-10-12(28)6-7-16(15)25-11)22-26-20-13-4-2-8-23-18(13)19-14(21(20)27-22)5-3-9-24-19/h3-11,26H,1-2H3,(H,27,28);2-10,25,28H,1H3,(H,26,27)
InChIKeyHDZLQAMZRCSVDP-UHFFFAOYSA-N
MW744.82 g/mol
LogP9.95
Rot. Bonds3

About 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 158451098) has the molecular formula C45H32N10O2 and a molecular weight of 744.82 g/mol. Its IUPAC name is 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID158451098
Molecular FormulaC45H32N10O2
Molecular Weight744.82 g/mol
Exact Mass744.27
IUPAC Name3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCOc1ccc2[nH]c(C)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1.Cc1[nH]c2ccc(O)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1
InChIInChI=1S/C23H17N5O.C22H15N5O/c1-12-18(16-11-13(29-2)7-8-17(16)26-12)23-27-21-14-5-3-9-24-19(14)20-15(22(21)28-23)6-4-10-25-20;1-11-17(15-10-12(28)6-7-16(15)25-11)22-26-20-13-4-2-8-23-18(13)19-14(21(20)27-22)5-3-9-24-19/h3-11,26H,1-2H3,(H,27,28);2-10,25,28H,1H3,(H,26,27)
InChIKeyHDZLQAMZRCSVDP-UHFFFAOYSA-N
XLogP9.95
TPSA169.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 59.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 158451098) is 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is COc1ccc2[nH]c(C)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1.Cc1[nH]c2ccc(O)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1.
What is the InChIKey of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is HDZLQAMZRCSVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O.C22H15N5O/c1-12-18(16-11-13(29-2)7-8-17(16)26-12)23-27-21-14-5-3-9-24-19(14)20-15(22(21)28-23)6-4-10-25-20;1-11-17(15-10-12(28)6-7-16(15)25-11)22-26-20-13-4-2-8-23-18(13)19-14(21(20)27-22)5-3-9-24-19/h3-11,26H,1-2H3,(H,27,28);2-10,25,28H,1H3,(H,26,27).
What are the key properties of 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 744.82 g/mol, XLogP of 9.95, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methyl-1H-indol-5-ol;2-(5-methoxy-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 158451098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).