2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid

C18H17ClN2O2 — CID 66528039

IUPAC2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C18H17ClN2O2/c19-16-7-3-1-5-13(16)11-21-12-14(9-20-10-18(22)23)15-6-2-4-8-17(15)21/h1-8,12,20H,9-11H2,(H,22,23)
InChIKeyHPRILBAJPLVEDF-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.52
Rot. Bonds6

About 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid

2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid (PubChem CID 66528039) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid
PubChem CID66528039
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C18H17ClN2O2/c19-16-7-3-1-5-13(16)11-21-12-14(9-20-10-18(22)23)15-6-2-4-8-17(15)21/h1-8,12,20H,9-11H2,(H,22,23)
InChIKeyHPRILBAJPLVEDF-UHFFFAOYSA-N
XLogP3.52
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
N'-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N-ethylpropane-1,3-diamine
CID 17215780
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 17211440
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207496
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215302
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-N-(3-phenylpropyl)propanamide
CID 20899830
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 35698346
2-[[1-[(2-chlorophenyl)methyl]indol-4-yl]methylamino]ethanol
CID 176845640
3-[(1-benzylindol-3-yl)methylamino]propan-1-ol
CID 119027419
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628483
2-anilino-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126385953
(2S)-1-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylamino]propan-2-ol
CID 124826737

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid (CID 66528039) is 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid is O=C(O)CNCc1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid?
The InChIKey is HPRILBAJPLVEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-16-7-3-1-5-13(16)11-21-12-14(9-20-10-18(22)23)15-6-2-4-8-17(15)21/h1-8,12,20H,9-11H2,(H,22,23).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid?
2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid has a molecular weight of 328.80 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid is sourced from PubChem (CID 66528039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).