ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate

C28H28N2O2 — CID 170076574

IUPACethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN)n(C)c2cc(C3=CCCC3)c(-c3cccc4ccccc34)cc12
InChIInChI=1S/C28H28N2O2/c1-3-32-28(31)27-24-15-23(21-14-8-12-18-9-6-7-13-20(18)21)22(19-10-4-5-11-19)16-25(24)30(2)26(27)17-29/h6-10,12-16H,3-5,11,17,29H2,1-2H3
InChIKeyAVSNIOZEYQYKKI-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.20
Rot. Bonds5

About ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate

ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate (PubChem CID 170076574) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
PubChem CID170076574
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Nameethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN)n(C)c2cc(C3=CCCC3)c(-c3cccc4ccccc34)cc12
InChIInChI=1S/C28H28N2O2/c1-3-32-28(31)27-24-15-23(21-14-8-12-18-9-6-7-13-20(18)21)22(19-10-4-5-11-19)16-25(24)30(2)26(27)17-29/h6-10,12-16H,3-5,11,17,29H2,1-2H3
InChIKeyAVSNIOZEYQYKKI-UHFFFAOYSA-N
XLogP6.20
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate (CID 170076574) is ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate is CCOC(=O)c1c(CN)n(C)c2cc(C3=CCCC3)c(-c3cccc4ccccc34)cc12.
What is the InChIKey of ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate?
The InChIKey is AVSNIOZEYQYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-3-32-28(31)27-24-15-23(21-14-8-12-18-9-6-7-13-20(18)21)22(19-10-4-5-11-19)16-25(24)30(2)26(27)17-29/h6-10,12-16H,3-5,11,17,29H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate?
ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate is sourced from PubChem (CID 170076574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).