acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid

C17H22N2O4 — CID 46736509

IUPACacetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
SMILESCC(=O)O.O=C(O)Cn1cc(CN2CCCC2)c2ccccc21
InChIInChI=1S/C15H18N2O2.C2H4O2/c18-15(19)11-17-10-12(9-16-7-3-4-8-16)13-5-1-2-6-14(13)17;1-2(3)4/h1-2,5-6,10H,3-4,7-9,11H2,(H,18,19);1H3,(H,3,4)
InChIKeyAXKMGTVCIFMOGI-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.41
Rot. Bonds4

About acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid

acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid (PubChem CID 46736509) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Nameacetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
PubChem CID46736509
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameacetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
SMILESCC(=O)O.O=C(O)Cn1cc(CN2CCCC2)c2ccccc21
InChIInChI=1S/C15H18N2O2.C2H4O2/c18-15(19)11-17-10-12(9-16-7-3-4-8-16)13-5-1-2-6-14(13)17;1-2(3)4/h1-2,5-6,10H,3-4,7-9,11H2,(H,18,19);1H3,(H,3,4)
InChIKeyAXKMGTVCIFMOGI-UHFFFAOYSA-N
XLogP2.41
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[1-(2-piperidin-1-ylethyl)indol-3-yl]acetic acid
CID 28783033
2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
CID 83776315
2-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 61493986
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetamide
CID 51504824
2-[1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]acetic acid
CID 118726280
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
N-propan-2-yl-2-[3-[[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 51872410
2-[1-[(1-ethylindol-3-yl)methyl]azetidin-3-yl]acetic acid
CID 65069282
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid?
The IUPAC name of acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid (CID 46736509) is acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid.
What is the SMILES notation for acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid?
The canonical SMILES for acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid is CC(=O)O.O=C(O)Cn1cc(CN2CCCC2)c2ccccc21.
What is the InChIKey of acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid?
The InChIKey is AXKMGTVCIFMOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C2H4O2/c18-15(19)11-17-10-12(9-16-7-3-4-8-16)13-5-1-2-6-14(13)17;1-2(3)4/h1-2,5-6,10H,3-4,7-9,11H2,(H,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid?
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 46736509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).