2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate

C43H42N4O4 — CID 158838728

IUPAC2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate
SMILESCCOC(=O)Cc1cn(Cc2ccccc2N)c2ccccc12.O=C(O)Cc1cn(Cc2ccccc2NCc2ccccc2)c2ccccc12
InChIInChI=1S/C24H22N2O2.C19H20N2O2/c27-24(28)14-20-17-26(23-13-7-5-11-21(20)23)16-19-10-4-6-12-22(19)25-15-18-8-2-1-3-9-18;1-2-23-19(22)11-15-13-21(18-10-6-4-8-16(15)18)12-14-7-3-5-9-17(14)20/h1-13,17,25H,14-16H2,(H,27,28);3-10,13H,2,11-12,20H2,1H3
InChIKeyIXYSGTVHUXXTLK-UHFFFAOYSA-N
MW678.83 g/mol
LogP8.31
Rot. Bonds12

About 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate

2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate (PubChem CID 158838728) has the molecular formula C43H42N4O4 and a molecular weight of 678.83 g/mol. Its IUPAC name is 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate
PubChem CID158838728
Molecular FormulaC43H42N4O4
Molecular Weight678.83 g/mol
Exact Mass678.32
IUPAC Name2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate
SMILESCCOC(=O)Cc1cn(Cc2ccccc2N)c2ccccc12.O=C(O)Cc1cn(Cc2ccccc2NCc2ccccc2)c2ccccc12
InChIInChI=1S/C24H22N2O2.C19H20N2O2/c27-24(28)14-20-17-26(23-13-7-5-11-21(20)23)16-19-10-4-6-12-22(19)25-15-18-8-2-1-3-9-18;1-2-23-19(22)11-15-13-21(18-10-6-4-8-16(15)18)12-14-7-3-5-9-17(14)20/h1-13,17,25H,14-16H2,(H,27,28);3-10,13H,2,11-12,20H2,1H3
InChIKeyIXYSGTVHUXXTLK-UHFFFAOYSA-N
XLogP8.31
TPSA111.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
2-[1-(2-Hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 91938009
ARQ monoacetate
CID 385441
isoARQ
CID 385442
2-(1-dodecyl-1H-indol-3-yl)acetic acid
CID 44577010
2,2-Bis(3,3'-indolyl)-isocaproic acid
CID 10641320
5-Adamantyl-IAA
CID 154703793
2,5-diiminio-3,4-bis(1H-indol-3-yl)hexanedioate
CID 122391339
methyl (2R)-2-(1H-indol-3-ylmethyl)-5-[4-[(E)-2-[4-[(4R)-4-(1H-indol-3-ylmethyl)-5-methoxy-2,5-dioxopentyl]phenyl]ethenyl]phenyl]-4-oxopentanoate
CID 53348031
Ethyl 2,2-di(1H-indol-3-yl)propanoate
CID 267110
Ethyl 3-(3-acetamido-1-ethoxy-1-oxopropan-2-yl)indole-1-carboxylate
CID 44376732

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate?
The IUPAC name of 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate (CID 158838728) is 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate.
What is the SMILES notation for 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate?
The canonical SMILES for 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate is CCOC(=O)Cc1cn(Cc2ccccc2N)c2ccccc12.O=C(O)Cc1cn(Cc2ccccc2NCc2ccccc2)c2ccccc12.
What is the InChIKey of 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate?
The InChIKey is IXYSGTVHUXXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2.C19H20N2O2/c27-24(28)14-20-17-26(23-13-7-5-11-21(20)23)16-19-10-4-6-12-22(19)25-15-18-8-2-1-3-9-18;1-2-23-19(22)11-15-13-21(18-10-6-4-8-16(15)18)12-14-7-3-5-9-17(14)20/h1-13,17,25H,14-16H2,(H,27,28);3-10,13H,2,11-12,20H2,1H3.
What are the key properties of 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate?
2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate has a molecular weight of 678.83 g/mol, XLogP of 8.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzylamino)phenyl]methyl]indol-3-yl]acetic acid;ethyl 2-[1-[(2-aminophenyl)methyl]indol-3-yl]acetate is sourced from PubChem (CID 158838728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).