1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid

C14H19N3O2 — CID 83946020

IUPAC1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c(CCN)cn(CCN)c12
InChIInChI=1S/C14H19N3O2/c1-9-6-11(14(18)19)7-12-10(2-3-15)8-17(5-4-16)13(9)12/h6-8H,2-5,15-16H2,1H3,(H,18,19)
InChIKeyVPRKQXCIJOYFQA-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.11
Rot. Bonds5

About 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid

1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid (PubChem CID 83946020) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
PubChem CID83946020
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c(CCN)cn(CCN)c12
InChIInChI=1S/C14H19N3O2/c1-9-6-11(14(18)19)7-12-10(2-3-15)8-17(5-4-16)13(9)12/h6-8H,2-5,15-16H2,1H3,(H,18,19)
InChIKeyVPRKQXCIJOYFQA-UHFFFAOYSA-N
XLogP1.11
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(2-aminoethyl)-7-ethylindole-5-carboxylic acid
CID 83945927
1-(2-aminoethyl)-7-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947926
3-(2-aminoethyl)-7-ethyl-1-(2-hydroxyethyl)indole-5-carboxylic acid
CID 83945854
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
1-(2-aminoethyl)-3,7-diethylindole-5-carboxylic acid
CID 83945917
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
3-(2-aminoethyl)-7-tert-butyl-1-ethylindole-5-carboxylic acid
CID 83945572
1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644
1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid
CID 83963375
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
1,3-bis(2-aminoethyl)indole-7-carboxylic acid
CID 83945459

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid?
The IUPAC name of 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid (CID 83946020) is 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid.
What is the SMILES notation for 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid?
The canonical SMILES for 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid is Cc1cc(C(=O)O)cc2c(CCN)cn(CCN)c12.
What is the InChIKey of 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid?
The InChIKey is VPRKQXCIJOYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-6-11(14(18)19)7-12-10(2-3-15)8-17(5-4-16)13(9)12/h6-8H,2-5,15-16H2,1H3,(H,18,19).
What are the key properties of 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid?
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid is sourced from PubChem (CID 83946020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).