3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid

C25H31N3O3 — CID 6615633

IUPAC3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCN(CCCNC(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)Cc1ccccc1
InChIInChI=1S/C25H31N3O3/c1-3-27(18-19-11-6-5-7-12-19)16-10-15-26-23(29)17-21-20-13-8-9-14-22(20)28(4-2)24(21)25(30)31/h5-9,11-14H,3-4,10,15-18H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyGADLZZJFGLKVSB-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.93
Rot. Bonds11

About 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid

3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 6615633) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID6615633
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCN(CCCNC(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)Cc1ccccc1
InChIInChI=1S/C25H31N3O3/c1-3-27(18-19-11-6-5-7-12-19)16-10-15-26-23(29)17-21-20-13-8-9-14-22(20)28(4-2)24(21)25(30)31/h5-9,11-14H,3-4,10,15-18H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyGADLZZJFGLKVSB-UHFFFAOYSA-N
XLogP3.93
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(ethyl)amino]propyl]-3-pyrrol-1-ylpropanamide
CID 46343167
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032
3-[2-(cyclohexylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 126476902
3-[benzyl(ethyl)amino]-N-(3-methoxypropyl)propanamide
CID 109015351
1-benzyl-N-[3-(diethylamino)propyl]-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54685643
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 6615586
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
2-[benzyl(ethyl)amino]-N-(3-methoxypropyl)acetamide
CID 78787360
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
2-amino-N-[3-(dibenzylamino)propyl]acetamide;dihydrochloride
CID 119897269
N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513091
N-[3-(diethylamino)propyl]-2-(3-methylphenyl)acetamide
CID 127120142

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 6615633) is 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCN(CCCNC(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)Cc1ccccc1.
What is the InChIKey of 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is GADLZZJFGLKVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-27(18-19-11-6-5-7-12-19)16-10-15-26-23(29)17-21-20-13-8-9-14-22(20)28(4-2)24(21)25(30)31/h5-9,11-14H,3-4,10,15-18H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 6615633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).