2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid

C17H22N2O2 — CID 107236494

IUPAC2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid
SMILESCc1c(CN(CC(=O)O)CC2CC2)n(C)c2ccccc12
InChIInChI=1S/C17H22N2O2/c1-12-14-5-3-4-6-15(14)18(2)16(12)10-19(11-17(20)21)9-13-7-8-13/h3-6,13H,7-11H2,1-2H3,(H,20,21)
InChIKeyPYQVTPUOZJFIRD-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.78
Rot. Bonds6

About 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid

2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid (PubChem CID 107236494) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid
PubChem CID107236494
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid
SMILESCc1c(CN(CC(=O)O)CC2CC2)n(C)c2ccccc12
InChIInChI=1S/C17H22N2O2/c1-12-14-5-3-4-6-15(14)18(2)16(12)10-19(11-17(20)21)9-13-7-8-13/h3-6,13H,7-11H2,1-2H3,(H,20,21)
InChIKeyPYQVTPUOZJFIRD-UHFFFAOYSA-N
XLogP2.78
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 107236504
3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]butanoic acid
CID 107236506
2-[cyclopropylmethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 43656550
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
2-[(2-cyanophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656617
2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid
CID 114078379
4-(1,3-dimethylindol-2-yl)butan-2-one
CID 14147978
N'-[(1,3-dimethylindol-2-yl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 107236430
2-[cyclopropylmethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]acetic acid
CID 43656694
2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
CID 167068847
2-[cyclopropylmethyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]acetic acid
CID 104792711
2-[cyclopropylmethyl-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino]acetic acid
CID 43656513

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid (CID 107236494) is 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid is Cc1c(CN(CC(=O)O)CC2CC2)n(C)c2ccccc12.
What is the InChIKey of 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid?
The InChIKey is PYQVTPUOZJFIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-14-5-3-4-6-15(14)18(2)16(12)10-19(11-17(20)21)9-13-7-8-13/h3-6,13H,7-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid?
2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid has a molecular weight of 286.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[(1,3-dimethylindol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 107236494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).