ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate

C26H25N3O3 — CID 139561951

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2c1
InChIInChI=1S/C26H25N3O3/c1-2-32-25(30)15-19-7-3-4-9-23(19)29-26(31)20-13-22(21-10-11-28-24(21)14-20)18-8-5-6-17(12-18)16-27/h3-14,28H,2,15-16,27H2,1H3,(H,29,31)
InChIKeyHSKYEBKIDRHYFX-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.65
Rot. Bonds7

About ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate (PubChem CID 139561951) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
PubChem CID139561951
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2c1
InChIInChI=1S/C26H25N3O3/c1-2-32-25(30)15-19-7-3-4-9-23(19)29-26(31)20-13-22(21-10-11-28-24(21)14-20)18-8-5-6-17(12-18)16-27/h3-14,28H,2,15-16,27H2,1H3,(H,29,31)
InChIKeyHSKYEBKIDRHYFX-UHFFFAOYSA-N
XLogP4.65
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
CID 139561996
2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561917
4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 156569798
ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane
CID 146237176
ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1H-indol-6-yl]methoxy]phenyl]acetate
CID 166942945
2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]ethyl acetate
CID 175480046
2-[2-[[8-[3-(aminomethyl)phenyl]imidazo[1,2-a]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561900
4-(aminomethyl)-N-(2-ethylphenyl)benzamide
CID 16782121
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid
CID 157333154
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate (CID 139561951) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cc[nH]c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate?
The InChIKey is HSKYEBKIDRHYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-32-25(30)15-19-7-3-4-9-23(19)29-26(31)20-13-22(21-10-11-28-24(21)14-20)18-8-5-6-17(12-18)16-27/h3-14,28H,2,15-16,27H2,1H3,(H,29,31).
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate has a molecular weight of 427.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).