1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole

C53H44N2O3 — CID 158860431

IUPAC1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole
SMILESCC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CO.CO.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H19N.C25H17NO.2CH4O/c1-16(23-15-27-24-8-3-2-7-21(23)24)20-13-11-19-10-9-17-5-4-6-18-12-14-22(20)26(19)25(17)18;27-25(21-14-26-22-7-2-1-6-18(21)22)20-13-11-17-9-8-15-4-3-5-16-10-12-19(20)24(17)23(15)16;2*1-2/h2-16,27H,1H3;1-14,25-27H;2*2H,1H3
InChIKeyJAOVJMBUHZGYJE-UHFFFAOYSA-N
MW756.95 g/mol
LogP12.58
Rot. Bonds4

About 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole

1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole (PubChem CID 158860431) has the molecular formula C53H44N2O3 and a molecular weight of 756.95 g/mol. Its IUPAC name is 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole.

Molecular Properties

Compound Name1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole
PubChem CID158860431
Molecular FormulaC53H44N2O3
Molecular Weight756.95 g/mol
Exact Mass756.34
IUPAC Name1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole
SMILESCC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CO.CO.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H19N.C25H17NO.2CH4O/c1-16(23-15-27-24-8-3-2-7-21(23)24)20-13-11-19-10-9-17-5-4-6-18-12-14-22(20)26(19)25(17)18;27-25(21-14-26-22-7-2-1-6-18(21)22)20-13-11-17-9-8-15-4-3-5-16-10-12-19(20)24(17)23(15)16;2*1-2/h2-16,27H,1H3;1-14,25-27H;2*2H,1H3
InChIKeyJAOVJMBUHZGYJE-UHFFFAOYSA-N
XLogP12.58
TPSA92.27 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 512.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol;bis(1H-indol-3-yl(pyren-1-yl)methanol);methanol;bis(3-(1-pyren-1-ylethyl)-1H-indole)
CID 157336993
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
3-propan-2-yl-1H-indole
CID 12534824
3-(1-coronen-1-ylethyl)-1H-indole;6,12f-dihydrocoronen-1-yl(1H-indol-3-yl)methanol
CID 160802920
1-(1H-indol-3-yl)-2-methylbut-3-en-1-ol
CID 10631907
3-pyren-1-ylbutan-2-one
CID 129287617
(2R,3S,4S)-5,5-bis(1H-indol-3-yl)pentane-1,2,3,4-tetrol
CID 73349379
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
CID 101411008
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
phenyl(pyren-4-yl)methanol
CID 10733609

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole?
The IUPAC name of 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole (CID 158860431) is 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole.
What is the SMILES notation for 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole?
The canonical SMILES for 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole is CC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.CO.CO.OC(c1c[nH]c2ccccc12)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole?
The InChIKey is JAOVJMBUHZGYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N.C25H17NO.2CH4O/c1-16(23-15-27-24-8-3-2-7-21(23)24)20-13-11-19-10-9-17-5-4-6-18-12-14-22(20)26(19)25(17)18;27-25(21-14-26-22-7-2-1-6-18(21)22)20-13-11-17-9-8-15-4-3-5-16-10-12-19(20)24(17)23(15)16;2*1-2/h2-16,27H,1H3;1-14,25-27H;2*2H,1H3.
What are the key properties of 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole?
1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole has a molecular weight of 756.95 g/mol, XLogP of 12.58, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl(pyren-1-yl)methanol;methanol;3-(1-pyren-1-ylethyl)-1H-indole is sourced from PubChem (CID 158860431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).