[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate

C25H26N2O4 — CID 176629648

IUPAC[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC2=CC3N(C)CCC3(c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H26N2O4/c1-26-19-8-5-17(6-9-19)24(28)31-20-11-12-25(13-14-27(2)23(25)16-20)18-7-10-21(29-3)22(15-18)30-4/h5-10,15-16,23H,11-14H2,2-4H3
InChIKeyWSXXPEQJCWLASA-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.73
Rot. Bonds5

About [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate

[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate (PubChem CID 176629648) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate.

Molecular Properties

Compound Name[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate
PubChem CID176629648
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC2=CC3N(C)CCC3(c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H26N2O4/c1-26-19-8-5-17(6-9-19)24(28)31-20-11-12-25(13-14-27(2)23(25)16-20)18-7-10-21(29-3)22(15-18)30-4/h5-10,15-16,23H,11-14H2,2-4H3
InChIKeyWSXXPEQJCWLASA-UHFFFAOYSA-N
XLogP4.73
TPSA52.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate?
The IUPAC name of [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate (CID 176629648) is [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate.
What is the SMILES notation for [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate?
The canonical SMILES for [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)OC2=CC3N(C)CCC3(c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate?
The InChIKey is WSXXPEQJCWLASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-26-19-8-5-17(6-9-19)24(28)31-20-11-12-25(13-14-27(2)23(25)16-20)18-7-10-21(29-3)22(15-18)30-4/h5-10,15-16,23H,11-14H2,2-4H3.
What are the key properties of [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate?
[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate has a molecular weight of 418.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 4-isocyanobenzoate is sourced from PubChem (CID 176629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).