1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid

C19H29N3O2 — CID 83945550

IUPAC1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)c2c(c1)c(CCCN)cn2CCCN
InChIInChI=1S/C19H29N3O2/c1-19(2,3)14-10-15-13(6-4-7-20)12-22(9-5-8-21)17(15)16(11-14)18(23)24/h10-12H,4-9,20-21H2,1-3H3,(H,23,24)
InChIKeyJRZVRKOLBBPLTM-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.88
Rot. Bonds7

About 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid

1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid (PubChem CID 83945550) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
PubChem CID83945550
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)c2c(c1)c(CCCN)cn2CCCN
InChIInChI=1S/C19H29N3O2/c1-19(2,3)14-10-15-13(6-4-7-20)12-22(9-5-8-21)17(15)16(11-14)18(23)24/h10-12H,4-9,20-21H2,1-3H3,(H,23,24)
InChIKeyJRZVRKOLBBPLTM-UHFFFAOYSA-N
XLogP2.88
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid
CID 83945547
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
3-(3-aminopropyl)-1-(2-hydroxyethyl)-5-methylindole-7-carboxylic acid
CID 83946040
3-(3-aminopropyl)-1-ethyl-5-methylindole-7-carboxylic acid
CID 83946029
3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
CID 83963712
3-(3-aminopropyl)-1-(3-hydroxypropyl)indole-7-carboxylic acid
CID 83945437
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020
3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946285

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid?
The IUPAC name of 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid (CID 83945550) is 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid.
What is the SMILES notation for 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid?
The canonical SMILES for 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid is CC(C)(C)c1cc(C(=O)O)c2c(c1)c(CCCN)cn2CCCN.
What is the InChIKey of 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid?
The InChIKey is JRZVRKOLBBPLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,3)14-10-15-13(6-4-7-20)12-22(9-5-8-21)17(15)16(11-14)18(23)24/h10-12H,4-9,20-21H2,1-3H3,(H,23,24).
What are the key properties of 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid?
1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid is sourced from PubChem (CID 83945550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).