2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid

C13H15ClN2O2 — CID 83945236

IUPAC2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid
SMILESNCCCc1cn(CC(=O)O)c2cc(Cl)ccc12
InChIInChI=1S/C13H15ClN2O2/c14-10-3-4-11-9(2-1-5-15)7-16(8-13(17)18)12(11)6-10/h3-4,6-7H,1-2,5,8,15H2,(H,17,18)
InChIKeySEHUCJOYHLGESO-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.27
Rot. Bonds5

About 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid

2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid (PubChem CID 83945236) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid
PubChem CID83945236
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid
SMILESNCCCc1cn(CC(=O)O)c2cc(Cl)ccc12
InChIInChI=1S/C13H15ClN2O2/c14-10-3-4-11-9(2-1-5-15)7-16(8-13(17)18)12(11)6-10/h3-4,6-7H,1-2,5,8,15H2,(H,17,18)
InChIKeySEHUCJOYHLGESO-UHFFFAOYSA-N
XLogP2.27
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-aminoethyl)-6-methoxyindol-1-yl]acetic acid
CID 83945193
2-[3-(3-aminopropyl)-5,6-diethoxyindol-1-yl]acetic acid
CID 83944715
3-(3-butyl-6-chloroindol-1-yl)propan-1-amine
CID 83948692
6-[3-(aminomethyl)-6-chloroindol-1-yl]hexan-1-ol
CID 107705897
methyl 2-[3-(3-aminopropyl)-6-chloro-5-methylindol-1-yl]acetate
CID 83948310
2-[3-(2-aminoethyl)-5-propan-2-ylindol-1-yl]acetic acid
CID 83945028
2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-1-yl]acetic acid;2-[4-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid;2-[6-chloro-3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid;2-[3-(3-naphthalen-1-yloxypropyl)indol-1-yl]acetic acid
CID 162052478
3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine
CID 89457230
6-[6-chloro-3-(hydroxymethyl)indol-1-yl]hexan-1-ol
CID 107705771
2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
CID 83946733
2-[6-chloro-1-[(1-methyltriazol-4-yl)methyl]indol-3-yl]ethanamine
CID 107053865
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
CID 83944581

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid (CID 83945236) is 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid is NCCCc1cn(CC(=O)O)c2cc(Cl)ccc12.
What is the InChIKey of 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid?
The InChIKey is SEHUCJOYHLGESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c14-10-3-4-11-9(2-1-5-15)7-16(8-13(17)18)12(11)6-10/h3-4,6-7H,1-2,5,8,15H2,(H,17,18).
What are the key properties of 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid?
2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid has a molecular weight of 266.73 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropyl)-6-chloroindol-1-yl]acetic acid is sourced from PubChem (CID 83945236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).