[6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H25N2O9P-2 — CID 20755497

IUPAC[6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(-c3ccc(OC)c(NP(=O)([O-])[O-])c3)c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C26H27N2O9P/c1-33-16-7-8-17-18(13-16)27-24(25(29)15-11-21(35-3)26(37-5)22(12-15)36-4)23(17)14-6-9-20(34-2)19(10-14)28-38(30,31)32/h6-13,27H,1-5H3,(H3,28,30,31,32)/p-2
InChIKeyWHPIOBUDCNDRIW-UHFFFAOYSA-L
MW540.47 g/mol
LogP3.35
Rot. Bonds10

About [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 20755497) has the molecular formula C26H25N2O9P-2 and a molecular weight of 540.47 g/mol. Its IUPAC name is [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID20755497
Molecular FormulaC26H25N2O9P-2
Molecular Weight540.47 g/mol
Exact Mass540.13
IUPAC Name[6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(-c3ccc(OC)c(NP(=O)([O-])[O-])c3)c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C26H27N2O9P/c1-33-16-7-8-17-18(13-16)27-24(25(29)15-11-21(35-3)26(37-5)22(12-15)36-4)23(17)14-6-9-20(34-2)19(10-14)28-38(30,31)32/h6-13,27H,1-5H3,(H3,28,30,31,32)/p-2
InChIKeyWHPIOBUDCNDRIW-UHFFFAOYSA-L
XLogP3.35
TPSA154.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 59994721
[2-(3-hydroxy-4-methylphenyl)-6-methoxy-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 20755479
[6-methoxy-3,7-bis(4-methoxyphenyl)-1H-indol-2-yl]-(4-methoxyphenyl)methanone
CID 71723332
[6-methoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 22592534
[3-(3-amino-4-methoxyphenyl)-6-methoxy-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanol
CID 142051543
lithium [6-methoxy-2-(4-methoxyphenyl)indol-1-id-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 142051549
[2-(4-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 141409878
(3,4-dimethoxy-5-propan-2-yloxyphenyl)-(6-methoxy-1H-indol-3-yl)methanone
CID 177125861
3-amino-6-methoxy-1H-indole-2-carbohydrazide;hydrochloride
CID 112756295
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
N-[2-(4-chlorobenzoyl)-6-methyl-1H-indol-3-yl]-3,4,5-trimethoxybenzamide
CID 155550487
(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 20755497) is [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc2c(-c3ccc(OC)c(NP(=O)([O-])[O-])c3)c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]c2c1.
What is the InChIKey of [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WHPIOBUDCNDRIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27N2O9P/c1-33-16-7-8-17-18(13-16)27-24(25(29)15-11-21(35-3)26(37-5)22(12-15)36-4)23(17)14-6-9-20(34-2)19(10-14)28-38(30,31)32/h6-13,27H,1-5H3,(H3,28,30,31,32)/p-2.
What are the key properties of [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 540.47 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-3-[4-methoxy-3-(phosphonatoamino)phenyl]-1H-indol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 20755497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).