ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate

C29H26N2O4 — CID 71624257

IUPACethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C29H26N2O4/c1-3-34-28(32)26-24(19-14-8-10-16-21(19)30-26)23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)31-27(25)29(33)35-4-2/h5-17,23,30-31H,3-4H2,1-2H3
InChIKeyDBEXNXZSZSSJJL-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.18
Rot. Bonds7

About ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate

ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate (PubChem CID 71624257) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate
PubChem CID71624257
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Nameethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C29H26N2O4/c1-3-34-28(32)26-24(19-14-8-10-16-21(19)30-26)23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)31-27(25)29(33)35-4-2/h5-17,23,30-31H,3-4H2,1-2H3
InChIKeyDBEXNXZSZSSJJL-UHFFFAOYSA-N
XLogP6.18
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate (CID 71624257) is ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)OCC)[nH]c2ccccc12.
What is the InChIKey of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate?
The InChIKey is DBEXNXZSZSSJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-3-34-28(32)26-24(19-14-8-10-16-21(19)30-26)23(18-12-6-5-7-13-18)25-20-15-9-11-17-22(20)31-27(25)29(33)35-4-2/h5-17,23,30-31H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate?
ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-phenylmethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 71624257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).