2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone

C32H35N3O5 — CID 123382456

IUPAC2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone
SMILESCOc1cc(OC[C@@H](O)CN2C[C@@H]3CC=CC[C@H]2CN3c2ccc3ccccc3c2)c2cc(C(=O)CO)[nH]c2c1
InChIInChI=1S/C32H35N3O5/c1-39-27-13-29-28(15-30(33-29)31(38)19-36)32(14-27)40-20-26(37)18-34-16-25-9-5-4-8-24(34)17-35(25)23-11-10-21-6-2-3-7-22(21)12-23/h2-7,10-15,24-26,33,36-37H,8-9,16-20H2,1H3/t24-,25-,26-/m0/s1
InChIKeyWMAIILJUPAPHPN-GSDHBNRESA-N
MW541.65 g/mol
LogP4.15
Rot. Bonds9

About 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone

2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone (PubChem CID 123382456) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone
PubChem CID123382456
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone
SMILESCOc1cc(OC[C@@H](O)CN2C[C@@H]3CC=CC[C@H]2CN3c2ccc3ccccc3c2)c2cc(C(=O)CO)[nH]c2c1
InChIInChI=1S/C32H35N3O5/c1-39-27-13-29-28(15-30(33-29)31(38)19-36)32(14-27)40-20-26(37)18-34-16-25-9-5-4-8-24(34)17-35(25)23-11-10-21-6-2-3-7-22(21)12-23/h2-7,10-15,24-26,33,36-37H,8-9,16-20H2,1H3/t24-,25-,26-/m0/s1
InChIKeyWMAIILJUPAPHPN-GSDHBNRESA-N
XLogP4.15
TPSA98.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone (CID 123382456) is 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone is COc1cc(OC[C@@H](O)CN2C[C@@H]3CC=CC[C@H]2CN3c2ccc3ccccc3c2)c2cc(C(=O)CO)[nH]c2c1.
What is the InChIKey of 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone?
The InChIKey is WMAIILJUPAPHPN-GSDHBNRESA-N. The full InChI is InChI=1S/C32H35N3O5/c1-39-27-13-29-28(15-30(33-29)31(38)19-36)32(14-27)40-20-26(37)18-34-16-25-9-5-4-8-24(34)17-35(25)23-11-10-21-6-2-3-7-22(21)12-23/h2-7,10-15,24-26,33,36-37H,8-9,16-20H2,1H3/t24-,25-,26-/m0/s1.
What are the key properties of 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone?
2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone has a molecular weight of 541.65 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone is sourced from PubChem (CID 123382456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).