3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole

C54H44N4O4 — CID 139067199

IUPAC3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole
SMILESCOc1ccc(-c2cc(-c3c[nH]c4ccccc34)cc(-c3ccc(OC)cc3)n2)cc1.COc1ccc(-c2cc(-c3c[nH]c4ccccc34)cc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/2C27H22N2O2/c2*1-30-21-11-7-18(8-12-21)26-15-20(24-17-28-25-6-4-3-5-23(24)25)16-27(29-26)19-9-13-22(31-2)14-10-19/h2*3-17,28H,1-2H3
InChIKeyUWSSNQXOMTUTMU-UHFFFAOYSA-N
MW812.97 g/mol
LogP13.16
Rot. Bonds10

About 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole

3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole (PubChem CID 139067199) has the molecular formula C54H44N4O4 and a molecular weight of 812.97 g/mol. Its IUPAC name is 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole.

Molecular Properties

Compound Name3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole
PubChem CID139067199
Molecular FormulaC54H44N4O4
Molecular Weight812.97 g/mol
Exact Mass812.34
IUPAC Name3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole
SMILESCOc1ccc(-c2cc(-c3c[nH]c4ccccc34)cc(-c3ccc(OC)cc3)n2)cc1.COc1ccc(-c2cc(-c3c[nH]c4ccccc34)cc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/2C27H22N2O2/c2*1-30-21-11-7-18(8-12-21)26-15-20(24-17-28-25-6-4-3-5-23(24)25)16-27(29-26)19-9-13-22(31-2)14-10-19/h2*3-17,28H,1-2H3
InChIKeyUWSSNQXOMTUTMU-UHFFFAOYSA-N
XLogP13.16
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Harmine
CID 5280953
Lanepitant
CID 3086681
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 9850771
Ditercalinium Chloride
CID 71541
3-methoxy-9H-pyrido[3,4-b]indole
CID 363113
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
7-methoxy-9H-pyrido(3,4-b)indole
CID 9815570
Ditercalinium
CID 3119
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-{[5-(pyridin-4-yl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 20744784
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole?
The IUPAC name of 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole (CID 139067199) is 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole.
What is the SMILES notation for 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole?
The canonical SMILES for 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole is COc1ccc(-c2cc(-c3c[nH]c4ccccc34)cc(-c3ccc(OC)cc3)n2)cc1.COc1ccc(-c2cc(-c3c[nH]c4ccccc34)cc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole?
The InChIKey is UWSSNQXOMTUTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22N2O2/c2*1-30-21-11-7-18(8-12-21)26-15-20(24-17-28-25-6-4-3-5-23(24)25)16-27(29-26)19-9-13-22(31-2)14-10-19/h2*3-17,28H,1-2H3.
What are the key properties of 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole?
3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole has a molecular weight of 812.97 g/mol, XLogP of 13.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(4-methoxyphenyl)-4-pyridinyl]-1H-indole is sourced from PubChem (CID 139067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).