2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid

C11H12ClN3O2 — CID 155007491

IUPAC2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid
SMILESNCc1cc2c(NCC(=O)O)ccc(Cl)c2[nH]1
InChIInChI=1S/C11H12ClN3O2/c12-8-1-2-9(14-5-10(16)17)7-3-6(4-13)15-11(7)8/h1-3,14-15H,4-5,13H2,(H,16,17)
InChIKeyKRNGQLYNAMGJFR-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.78
Rot. Bonds4

About 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid

2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid (PubChem CID 155007491) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid
PubChem CID155007491
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid
SMILESNCc1cc2c(NCC(=O)O)ccc(Cl)c2[nH]1
InChIInChI=1S/C11H12ClN3O2/c12-8-1-2-9(14-5-10(16)17)7-3-6(4-13)15-11(7)8/h1-3,14-15H,4-5,13H2,(H,16,17)
InChIKeyKRNGQLYNAMGJFR-UHFFFAOYSA-N
XLogP1.78
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(5-Chloro-1H-indol-2-yl)methanamine
CID 4689978
methyl [(5-chloro-1H-indol-2-yl)methyl]carbamate
CID 1245948
2-[(3-Chloro-1H-indol-2-ylmethyl)-amino]-ethanol
CID 3124377
N~1~-[(5-chloro-1H-indol-2-yl)methyl]-D-alaninamide
CID 91760502
2-[[(2S)-2-[(5-chloro-1H-indol-2-yl)methylamino]propyl]-methylamino]ethanol
CID 164637735
6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 166758689
8-Chloro-4-pyrrolidin-3-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid
CID 171930657
8-Chloro-4-pyrrolidin-2-yl-1,5-dihydropyrido[3,2-b]indol-2-one;2,2,2-trifluoroacetic acid
CID 171932463
N-[(5-chloro-1H-indol-2-yl)carbonyl]glycine
CID 11436686
N-(5-chloro-1H-indol-6-yl)acetamide
CID 19803610
acetic acid;5-chloro-2-methyl-3-piperidin-4-yl-1H-indole
CID 21512053
6-Chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 23149892

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid?
The IUPAC name of 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid (CID 155007491) is 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid is NCc1cc2c(NCC(=O)O)ccc(Cl)c2[nH]1.
What is the InChIKey of 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid?
The InChIKey is KRNGQLYNAMGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-8-1-2-9(14-5-10(16)17)7-3-6(4-13)15-11(7)8/h1-3,14-15H,4-5,13H2,(H,16,17).
What are the key properties of 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid?
2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid has a molecular weight of 253.69 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-7-chloro-1H-indol-4-yl]amino]acetic acid is sourced from PubChem (CID 155007491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).