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

C18H27N3O2 — CID 83963865

IUPAC1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
SMILESCc1c(CCN)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCN
InChIInChI=1S/C18H27N3O2/c1-11-13(5-6-19)14-9-12(17(22)23)10-15(18(2,3)4)16(14)21(11)8-7-20/h9-10H,5-8,19-20H2,1-4H3,(H,22,23)
InChIKeyBZVQWZURUZMMDD-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.41
Rot. Bonds5

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

1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid (PubChem CID 83963865) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
PubChem CID83963865
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
SMILESCc1c(CCN)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCN
InChIInChI=1S/C18H27N3O2/c1-11-13(5-6-19)14-9-12(17(22)23)10-15(18(2,3)4)16(14)21(11)8-7-20/h9-10H,5-8,19-20H2,1-4H3,(H,22,23)
InChIKeyBZVQWZURUZMMDD-UHFFFAOYSA-N
XLogP2.41
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83963793
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid
CID 83964290
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
3-(2-aminoethyl)-7-tert-butyl-1-ethylindole-5-carboxylic acid
CID 83945572
1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
1-(2-aminoethyl)-7-tert-butylindole-5-carboxylic acid
CID 83945646
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid?
The IUPAC name of 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid (CID 83963865) is 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid is Cc1c(CCN)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCN.
What is the InChIKey of 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid?
The InChIKey is BZVQWZURUZMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-11-13(5-6-19)14-9-12(17(22)23)10-15(18(2,3)4)16(14)21(11)8-7-20/h9-10H,5-8,19-20H2,1-4H3,(H,22,23).
What are the key properties of 1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid?
1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.41, 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-tert-butyl-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 83963865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).