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

C32H29N3O4 — CID 23541072

IUPACethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1Cc1[nH]c2ccccc2c1Cc1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C32H29N3O4/c1-3-38-31(36)29-23(20-12-6-9-15-26(20)34-29)17-22-19-11-5-8-14-25(19)33-28(22)18-24-21-13-7-10-16-27(21)35-30(24)32(37)39-4-2/h5-16,33-35H,3-4,17-18H2,1-2H3
InChIKeyHWNNPAHUIKOGKZ-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.67
Rot. Bonds8

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

ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate (PubChem CID 23541072) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate
PubChem CID23541072
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Nameethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1Cc1[nH]c2ccccc2c1Cc1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C32H29N3O4/c1-3-38-31(36)29-23(20-12-6-9-15-26(20)34-29)17-22-19-11-5-8-14-25(19)33-28(22)18-24-21-13-7-10-16-27(21)35-30(24)32(37)39-4-2/h5-16,33-35H,3-4,17-18H2,1-2H3
InChIKeyHWNNPAHUIKOGKZ-UHFFFAOYSA-N
XLogP6.67
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.67
H-Bond Donors ≤ 53
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-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate (CID 23541072) is ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1Cc1[nH]c2ccccc2c1Cc1c(C(=O)OCC)[nH]c2ccccc12.
What is the InChIKey of ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
The InChIKey is HWNNPAHUIKOGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-3-38-31(36)29-23(20-12-6-9-15-26(20)34-29)17-22-19-11-5-8-14-25(19)33-28(22)18-24-21-13-7-10-16-27(21)35-30(24)32(37)39-4-2/h5-16,33-35H,3-4,17-18H2,1-2H3.
What are the key properties of ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate?
ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 23541072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).