4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid

C17H24N2O2 — CID 65058874

IUPAC4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1[nH]c2ccccc2c1CN(CCCC(=O)O)C(C)C
InChIInChI=1S/C17H24N2O2/c1-12(2)19(10-6-9-17(20)21)11-15-13(3)18-16-8-5-4-7-14(15)16/h4-5,7-8,12,18H,6,9-11H2,1-3H3,(H,20,21)
InChIKeyQJBYRPZQTMJQDC-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.55
Rot. Bonds7

About 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid

4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 65058874) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID65058874
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1[nH]c2ccccc2c1CN(CCCC(=O)O)C(C)C
InChIInChI=1S/C17H24N2O2/c1-12(2)19(10-6-9-17(20)21)11-15-13(3)18-16-8-5-4-7-14(15)16/h4-5,7-8,12,18H,6,9-11H2,1-3H3,(H,20,21)
InChIKeyQJBYRPZQTMJQDC-UHFFFAOYSA-N
XLogP3.55
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[isoquinolin-4-ylmethyl(propan-2-yl)amino]butanoic acid
CID 104505244
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834123
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
5-[(2-methyl-1H-indole-3-carbonyl)amino]hexanoic acid
CID 82845531
4-[2-phenylpropyl(propan-2-yl)amino]butanoic acid
CID 65058347
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058636
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 106264697
5-(methylamino)-5-(2-methyl-1H-indol-3-yl)pentanoic acid
CID 116953123
2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid (CID 65058874) is 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid is Cc1[nH]c2ccccc2c1CN(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is QJBYRPZQTMJQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(2)19(10-6-9-17(20)21)11-15-13(3)18-16-8-5-4-7-14(15)16/h4-5,7-8,12,18H,6,9-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 65058874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).