ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole

C32H27N3O4 — CID 69434908

IUPACethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole
SMILESCCOC(=O)c1cc2ccccc2[nH]1.O=[N+]([O-])c1ccc(Cn2cc(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H16N2O2.C11H11NO2/c24-23(25)18-12-10-16(11-13-18)14-22-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)22;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1-13,15H,14H2;3-7,12H,2H2,1H3
InChIKeyNNPAFGCYSQCQHD-UHFFFAOYSA-N
MW517.59 g/mol
LogP7.61
Rot. Bonds6

About ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole

ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole (PubChem CID 69434908) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole.

Molecular Properties

Compound Nameethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole
PubChem CID69434908
Molecular FormulaC32H27N3O4
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC Nameethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole
SMILESCCOC(=O)c1cc2ccccc2[nH]1.O=[N+]([O-])c1ccc(Cn2cc(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C21H16N2O2.C11H11NO2/c24-23(25)18-12-10-16(11-13-18)14-22-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)22;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1-13,15H,14H2;3-7,12H,2H2,1H3
InChIKeyNNPAFGCYSQCQHD-UHFFFAOYSA-N
XLogP7.61
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 128618
CID 128618
CID 14151061
CID 14151061
CID 11512410
CID 11512410
CID 12957536
CID 12957536
CID 12957539
CID 12957539
CID 44231266
CID 44231266
CID 45377565
CID 45377565
CID 11037060
CID 11037060
CID 56850272
CID 56850272
CID 13837185
CID 13837185
CID 52943278
CID 52943278
CID 52945671
CID 52945671

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole?
The IUPAC name of ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole (CID 69434908) is ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole.
What is the SMILES notation for ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole?
The canonical SMILES for ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole is CCOC(=O)c1cc2ccccc2[nH]1.O=[N+]([O-])c1ccc(Cn2cc(-c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole?
The InChIKey is NNPAFGCYSQCQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2.C11H11NO2/c24-23(25)18-12-10-16(11-13-18)14-22-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)22;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1-13,15H,14H2;3-7,12H,2H2,1H3.
What are the key properties of ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole?
ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole has a molecular weight of 517.59 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-indole-2-carboxylate;1-[(4-nitrophenyl)methyl]-3-phenylindole is sourced from PubChem (CID 69434908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).