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

C27H21FN2O4 — CID 139087660

IUPACmethyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(c1ccc(F)cc1)c1c(C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C27H21FN2O4/c1-33-26(31)24-22(17-7-3-5-9-19(17)29-24)21(15-11-13-16(28)14-12-15)23-18-8-4-6-10-20(18)30-25(23)27(32)34-2/h3-14,21,29-30H,1-2H3
InChIKeyDFZWCQFYVXMVPF-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.54
Rot. Bonds5

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

methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate (PubChem CID 139087660) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate
PubChem CID139087660
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Namemethyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(c1ccc(F)cc1)c1c(C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C27H21FN2O4/c1-33-26(31)24-22(17-7-3-5-9-19(17)29-24)21(15-11-13-16(28)14-12-15)23-18-8-4-6-10-20(18)30-25(23)27(32)34-2/h3-14,21,29-30H,1-2H3
InChIKeyDFZWCQFYVXMVPF-UHFFFAOYSA-N
XLogP5.54
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
methyl 3-[(2-fluorobenzoyl)amino]-1H-indole-2-carboxylate
CID 947964
ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate
CID 934513
Llojcczckavpol-uhfffaoysa-
CID 10093081
Ethyl 5-ethyl-1H-indole-2-carboxylate
CID 37610
3-phenyl-1H-indole-2-carboxylic acid
CID 2763657
Methyl 1H-indole-2-carboxylate
CID 70992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate (CID 139087660) is methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1C(c1ccc(F)cc1)c1c(C(=O)OC)[nH]c2ccccc12.
What is the InChIKey of methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate?
The InChIKey is DFZWCQFYVXMVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-33-26(31)24-22(17-7-3-5-9-19(17)29-24)21(15-11-13-16(28)14-12-15)23-18-8-4-6-10-20(18)30-25(23)27(32)34-2/h3-14,21,29-30H,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate?
methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)-(2-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 139087660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).