1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid

C19H28N2O2 — CID 83945547

IUPAC1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cn(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C19H28N2O2/c1-12(2)16-11-21(8-6-7-20)17-14(16)9-13(19(3,4)5)10-15(17)18(22)23/h9-12H,6-8,20H2,1-5H3,(H,22,23)
InChIKeyCMWOSKVJIJCNPS-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.11
Rot. Bonds5

About 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid

1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid (PubChem CID 83945547) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid
PubChem CID83945547
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cn(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C19H28N2O2/c1-12(2)16-11-21(8-6-7-20)17-14(16)9-13(19(3,4)5)10-15(17)18(22)23/h9-12H,6-8,20H2,1-5H3,(H,22,23)
InChIKeyCMWOSKVJIJCNPS-UHFFFAOYSA-N
XLogP4.11
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
CID 83945550
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
1-(2-aminoethyl)-5-ethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83946210
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963567
1-(3-aminopropyl)-3-(1-hydroxyethyl)indole-7-carboxylic acid
CID 83945440
3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
CID 83963712
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid (CID 83945547) is 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid is CC(C)c1cn(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12.
What is the InChIKey of 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid?
The InChIKey is CMWOSKVJIJCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-12(2)16-11-21(8-6-7-20)17-14(16)9-13(19(3,4)5)10-15(17)18(22)23/h9-12H,6-8,20H2,1-5H3,(H,22,23).
What are the key properties of 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid?
1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid has a molecular weight of 316.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83945547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).