N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide

C24H18F2N2O3 — CID 88934921

IUPACN-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide
SMILESCC(F)(F)Oc1ccc(NC(=O)n2cc(-c3ccccc3C=O)c3ccccc32)cc1
InChIInChI=1S/C24H18F2N2O3/c1-24(25,26)31-18-12-10-17(11-13-18)27-23(30)28-14-21(20-8-4-5-9-22(20)28)19-7-3-2-6-16(19)15-29/h2-15H,1H3,(H,27,30)
InChIKeyBNJQHAHVHIPOGD-UHFFFAOYSA-N
MW420.42 g/mol
LogP6.19
Rot. Bonds5

About N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide

N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide (PubChem CID 88934921) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide
PubChem CID88934921
Molecular FormulaC24H18F2N2O3
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC NameN-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide
SMILESCC(F)(F)Oc1ccc(NC(=O)n2cc(-c3ccccc3C=O)c3ccccc32)cc1
InChIInChI=1S/C24H18F2N2O3/c1-24(25,26)31-18-12-10-17(11-13-18)27-23(30)28-14-21(20-8-4-5-9-22(20)28)19-7-3-2-6-16(19)15-29/h2-15H,1H3,(H,27,30)
InChIKeyBNJQHAHVHIPOGD-UHFFFAOYSA-N
XLogP6.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide?
The IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide (CID 88934921) is N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide.
What is the SMILES notation for N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide?
The canonical SMILES for N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide is CC(F)(F)Oc1ccc(NC(=O)n2cc(-c3ccccc3C=O)c3ccccc32)cc1.
What is the InChIKey of N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide?
The InChIKey is BNJQHAHVHIPOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c1-24(25,26)31-18-12-10-17(11-13-18)27-23(30)28-14-21(20-8-4-5-9-22(20)28)19-7-3-2-6-16(19)15-29/h2-15H,1H3,(H,27,30).
What are the key properties of N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide?
N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoroethoxy)phenyl]-3-(2-formylphenyl)indole-1-carboxamide is sourced from PubChem (CID 88934921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).