ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate

C28H25FN4O2 — CID 57026699

IUPACethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate
SMILESCCOC(=O)CNc1[nH]c2ccccc2c1CC1=NC(c2ccccc2F)=c2ccccc2=NC1
InChIInChI=1S/C28H25FN4O2/c1-2-35-26(34)17-31-28-22(19-9-4-8-14-25(19)33-28)15-18-16-30-24-13-7-5-11-21(24)27(32-18)20-10-3-6-12-23(20)29/h3-14,31,33H,2,15-17H2,1H3
InChIKeyJEVLMMUXNLCSFF-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.76
Rot. Bonds7

About ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate

ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate (PubChem CID 57026699) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate
PubChem CID57026699
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Nameethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate
SMILESCCOC(=O)CNc1[nH]c2ccccc2c1CC1=NC(c2ccccc2F)=c2ccccc2=NC1
InChIInChI=1S/C28H25FN4O2/c1-2-35-26(34)17-31-28-22(19-9-4-8-14-25(19)33-28)15-18-16-30-24-13-7-5-11-21(24)27(32-18)20-10-3-6-12-23(20)29/h3-14,31,33H,2,15-17H2,1H3
InChIKeyJEVLMMUXNLCSFF-UHFFFAOYSA-N
XLogP3.76
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate (CID 57026699) is ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate is CCOC(=O)CNc1[nH]c2ccccc2c1CC1=NC(c2ccccc2F)=c2ccccc2=NC1.
What is the InChIKey of ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate?
The InChIKey is JEVLMMUXNLCSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-2-35-26(34)17-31-28-22(19-9-4-8-14-25(19)33-28)15-18-16-30-24-13-7-5-11-21(24)27(32-18)20-10-3-6-12-23(20)29/h3-14,31,33H,2,15-17H2,1H3.
What are the key properties of ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate?
ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate has a molecular weight of 468.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[5-(2-fluorophenyl)-2H-1,4-benzodiazepin-3-yl]methyl]-1H-indol-2-yl]amino]acetate is sourced from PubChem (CID 57026699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).