2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide

C23H24F3N5O3 — CID 69440778

IUPAC2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide
SMILESNc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)NC1CCN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)34-16-5-6-19(27)18(9-16)22(33)29-11-21(32)30-15-7-8-31(13-15)12-14-10-28-20-4-2-1-3-17(14)20/h1-6,9-10,15,28H,7-8,11-13,27H2,(H,29,33)(H,30,32)
InChIKeyOAZMZJAWKKGPEH-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.77
Rot. Bonds7

About 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide

2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 69440778) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide
PubChem CID69440778
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide
SMILESNc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)NC1CCN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)34-16-5-6-19(27)18(9-16)22(33)29-11-21(32)30-15-7-8-31(13-15)12-14-10-28-20-4-2-1-3-17(14)20/h1-6,9-10,15,28H,7-8,11-13,27H2,(H,29,33)(H,30,32)
InChIKeyOAZMZJAWKKGPEH-UHFFFAOYSA-N
XLogP2.77
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide (CID 69440778) is 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide is Nc1ccc(OC(F)(F)F)cc1C(=O)NCC(=O)NC1CCN(Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is OAZMZJAWKKGPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c24-23(25,26)34-16-5-6-19(27)18(9-16)22(33)29-11-21(32)30-15-7-8-31(13-15)12-14-10-28-20-4-2-1-3-17(14)20/h1-6,9-10,15,28H,7-8,11-13,27H2,(H,29,33)(H,30,32).
What are the key properties of 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?
2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 475.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 69440778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).