methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate

C31H32ClN3O3 — CID 143584924

IUPACmethyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCCN3C[C@H]4C/C=C\C[C@H]3CN4c3ccc4ccccc4c3)ccc(Cl)c2[nH]1
InChIInChI=1S/C31H32ClN3O3/c1-37-31(36)28-18-26-29(14-13-27(32)30(26)33-28)38-16-6-15-34-19-25-10-5-4-9-24(34)20-35(25)23-12-11-21-7-2-3-8-22(21)17-23/h2-5,7-8,11-14,17-18,24-25,33H,6,9-10,15-16,19-20H2,1H3/b5-4-/t24-,25+/m0/s1
InChIKeyHTHYDEFZCIRREJ-AXTNUDJLSA-N
MW530.07 g/mol
LogP6.44
Rot. Bonds7

About methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate

methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate (PubChem CID 143584924) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
PubChem CID143584924
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Namemethyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCCN3C[C@H]4C/C=C\C[C@H]3CN4c3ccc4ccccc4c3)ccc(Cl)c2[nH]1
InChIInChI=1S/C31H32ClN3O3/c1-37-31(36)28-18-26-29(14-13-27(32)30(26)33-28)38-16-6-15-34-19-25-10-5-4-9-24(34)20-35(25)23-12-11-21-7-2-3-8-22(21)17-23/h2-5,7-8,11-14,17-18,24-25,33H,6,9-10,15-16,19-20H2,1H3/b5-4-/t24-,25+/m0/s1
InChIKeyHTHYDEFZCIRREJ-AXTNUDJLSA-N
XLogP6.44
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate (CID 143584924) is methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate is COC(=O)c1cc2c(OCCCN3C[C@H]4C/C=C\C[C@H]3CN4c3ccc4ccccc4c3)ccc(Cl)c2[nH]1.
What is the InChIKey of methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?
The InChIKey is HTHYDEFZCIRREJ-AXTNUDJLSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-37-31(36)28-18-26-29(14-13-27(32)30(26)33-28)38-16-6-15-34-19-25-10-5-4-9-24(34)20-35(25)23-12-11-21-7-2-3-8-22(21)17-23/h2-5,7-8,11-14,17-18,24-25,33H,6,9-10,15-16,19-20H2,1H3/b5-4-/t24-,25+/m0/s1.
What are the key properties of methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate?
methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate has a molecular weight of 530.07 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 143584924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).