[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate

C28H29F2N3O2 — CID 69323634

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
SMILESCCc1cccc(CNCC(OC(=O)c2cccc3cc[nH]c23)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H29F2N3O2/c1-2-18-5-3-6-19(11-18)16-32-17-26(25(31)14-20-12-22(29)15-23(30)13-20)35-28(34)24-8-4-7-21-9-10-33-27(21)24/h3-13,15,25-26,32-33H,2,14,16-17,31H2,1H3
InChIKeyWQJWOMSDOMFSCV-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.89
Rot. Bonds10

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate (PubChem CID 69323634) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
PubChem CID69323634
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
SMILESCCc1cccc(CNCC(OC(=O)c2cccc3cc[nH]c23)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H29F2N3O2/c1-2-18-5-3-6-19(11-18)16-32-17-26(25(31)14-20-12-22(29)15-23(30)13-20)35-28(34)24-8-4-7-21-9-10-33-27(21)24/h3-13,15,25-26,32-33H,2,14,16-17,31H2,1H3
InChIKeyWQJWOMSDOMFSCV-UHFFFAOYSA-N
XLogP4.89
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
CID 69320622
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-acetamido-5-fluoro-1H-indole-2-carboxylate
CID 69495726
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate
CID 69323095
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
CID 69320776

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate (CID 69323634) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate is CCc1cccc(CNCC(OC(=O)c2cccc3cc[nH]c23)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate?
The InChIKey is WQJWOMSDOMFSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-2-18-5-3-6-19(11-18)16-32-17-26(25(31)14-20-12-22(29)15-23(30)13-20)35-28(34)24-8-4-7-21-9-10-33-27(21)24/h3-13,15,25-26,32-33H,2,14,16-17,31H2,1H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate?
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate is sourced from PubChem (CID 69323634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).