1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid

C15H21N3O2 — CID 83963375

IUPAC1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(C)c2c1c(CCN)cn2CCN
InChIInChI=1S/C15H21N3O2/c1-9-7-12(15(19)20)10(2)13-11(3-4-16)8-18(6-5-17)14(9)13/h7-8H,3-6,16-17H2,1-2H3,(H,19,20)
InChIKeyHANALDLBKIDYTC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.42
Rot. Bonds5

About 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid

1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid (PubChem CID 83963375) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid
PubChem CID83963375
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(C)c2c1c(CCN)cn2CCN
InChIInChI=1S/C15H21N3O2/c1-9-7-12(15(19)20)10(2)13-11(3-4-16)8-18(6-5-17)14(9)13/h7-8H,3-6,16-17H2,1-2H3,(H,19,20)
InChIKeyHANALDLBKIDYTC-UHFFFAOYSA-N
XLogP1.42
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
CID 83963356
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020
3-butyl-1,4,7-trimethylindole-5-carboxylic acid
CID 83946898
1,3-bis(2-aminoethyl)indole-7-carboxylic acid
CID 83945459
3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid
CID 83946883
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
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)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328
3-[1-(3-aminopropyl)-4,7-dimethylindol-3-yl]propan-1-ol
CID 83944932
3-(3-aminopropyl)-1-(2-hydroxyethyl)-5-methylindole-7-carboxylic acid
CID 83946040

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid?
The IUPAC name of 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid (CID 83963375) is 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid is Cc1c(C(=O)O)cc(C)c2c1c(CCN)cn2CCN.
What is the InChIKey of 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid?
The InChIKey is HANALDLBKIDYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9-7-12(15(19)20)10(2)13-11(3-4-16)8-18(6-5-17)14(9)13/h7-8H,3-6,16-17H2,1-2H3,(H,19,20).
What are the key properties of 1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid?
1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.42, 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)-4,7-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 83963375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).