ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate

C29H25FN2O4 — CID 139052800

IUPACethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(c1ccc(F)cc1)c1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C29H25FN2O4/c1-3-35-28(33)26-24(19-9-5-7-11-21(19)31-26)23(17-13-15-18(30)16-14-17)25-20-10-6-8-12-22(20)32-27(25)29(34)36-4-2/h5-16,23,31-32H,3-4H2,1-2H3
InChIKeyZXBUQNSKGJYXLK-UHFFFAOYSA-N
MW484.53 g/mol
LogP6.32
Rot. Bonds7

About ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate

ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate (PubChem CID 139052800) has the molecular formula C29H25FN2O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate
PubChem CID139052800
Molecular FormulaC29H25FN2O4
Molecular Weight484.53 g/mol
Exact Mass484.18
IUPAC Nameethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C(c1ccc(F)cc1)c1c(C(=O)OCC)[nH]c2ccccc12
InChIInChI=1S/C29H25FN2O4/c1-3-35-28(33)26-24(19-9-5-7-11-21(19)31-26)23(17-13-15-18(30)16-14-17)25-20-10-6-8-12-22(20)32-27(25)29(34)36-4-2/h5-16,23,31-32H,3-4H2,1-2H3
InChIKeyZXBUQNSKGJYXLK-UHFFFAOYSA-N
XLogP6.32
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
Methyl Carbazole-3-Carboxylate
CID 504069
Caulerpin
CID 5326018
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Ethyl indole-2-carboxylate
CID 73125
Nbbcc
CID 128618
methyl 3-[(2-fluorobenzoyl)amino]-1H-indole-2-carboxylate
CID 947964
6,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
CID 827439
ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
ethyl 1H-benzo[f]indole-2-carboxylate
CID 848533
methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate
CID 934513

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate (CID 139052800) is ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1C(c1ccc(F)cc1)c1c(C(=O)OCC)[nH]c2ccccc12.
What is the InChIKey of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate?
The InChIKey is ZXBUQNSKGJYXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4/c1-3-35-28(33)26-24(19-9-5-7-11-21(19)31-26)23(17-13-15-18(30)16-14-17)25-20-10-6-8-12-22(20)32-27(25)29(34)36-4-2/h5-16,23,31-32H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate?
ethyl 3-[(2-ethoxycarbonyl-1H-indol-3-yl)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 6.32, 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)-(4-fluorophenyl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 139052800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).