ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate

C30H26N2O2 — CID 69227813

IUPACethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(N)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26N2O2/c1-2-34-30(33)29-27(21-12-6-3-7-13-21)25-20-24(31)18-19-26(25)32(29)28(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20,28H,2,31H2,1H3
InChIKeyMLFLHXUUFGLMPA-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.70
Rot. Bonds6

About ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate

ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate (PubChem CID 69227813) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate
PubChem CID69227813
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Nameethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2cc(N)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26N2O2/c1-2-34-30(33)29-27(21-12-6-3-7-13-21)25-20-24(31)18-19-26(25)32(29)28(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20,28H,2,31H2,1H3
InChIKeyMLFLHXUUFGLMPA-UHFFFAOYSA-N
XLogP6.70
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate (CID 69227813) is ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2cc(N)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate?
The InChIKey is MLFLHXUUFGLMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-2-34-30(33)29-27(21-12-6-3-7-13-21)25-20-24(31)18-19-26(25)32(29)28(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-20,28H,2,31H2,1H3.
What are the key properties of ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate?
ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzhydryl-3-phenylindole-2-carboxylate is sourced from PubChem (CID 69227813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).