2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid

C28H36NO6P — CID 90727807

IUPAC2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid
SMILESCOc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCP(=O)(O)O)c2)cc(OC)c1C
InChIInChI=1S/C28H36NO6P/c1-19-26(34-2)15-24(16-27(19)35-3)28(30)25(14-21-12-22-6-4-5-7-23(22)13-21)18-29-10-8-20(17-29)9-11-36(31,32)33/h4-8,10,15-17,21,25,28,30H,9,11-14,18H2,1-3H3,(H2,31,32,33)/t25-,28+/m0/s1
InChIKeyNBEUBGRPNYEJMS-LBNVMWSVSA-N
MW513.57 g/mol
LogP4.69
Rot. Bonds11

About 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid

2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid (PubChem CID 90727807) has the molecular formula C28H36NO6P and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid
PubChem CID90727807
Molecular FormulaC28H36NO6P
Molecular Weight513.57 g/mol
Exact Mass513.23
IUPAC Name2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid
SMILESCOc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCP(=O)(O)O)c2)cc(OC)c1C
InChIInChI=1S/C28H36NO6P/c1-19-26(34-2)15-24(16-27(19)35-3)28(30)25(14-21-12-22-6-4-5-7-23(22)13-21)18-29-10-8-20(17-29)9-11-36(31,32)33/h4-8,10,15-17,21,25,28,30H,9,11-14,18H2,1-3H3,(H2,31,32,33)/t25-,28+/m0/s1
InChIKeyNBEUBGRPNYEJMS-LBNVMWSVSA-N
XLogP4.69
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid (CID 90727807) is 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid is COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCP(=O)(O)O)c2)cc(OC)c1C.
What is the InChIKey of 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid?
The InChIKey is NBEUBGRPNYEJMS-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H36NO6P/c1-19-26(34-2)15-24(16-27(19)35-3)28(30)25(14-21-12-22-6-4-5-7-23(22)13-21)18-29-10-8-20(17-29)9-11-36(31,32)33/h4-8,10,15-17,21,25,28,30H,9,11-14,18H2,1-3H3,(H2,31,32,33)/t25-,28+/m0/s1.
What are the key properties of 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid?
2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid has a molecular weight of 513.57 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid is sourced from PubChem (CID 90727807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).