4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

C24H31N3O5 — CID 45491478

IUPAC4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESCC1(C)CC2CC(C)(CN2C(C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)C1
InChIInChI=1S/C24H31N3O5/c1-23(2)9-15-10-24(3,12-23)13-27(15)21(22(31)32)17-11-25-18-5-4-14(8-16(17)18)26-19(28)6-7-20(29)30/h4-5,8,11,15,21,25H,6-7,9-10,12-13H2,1-3H3,(H,26,28)(H,29,30)(H,31,32)
InChIKeySTLBHMKQPRVJEE-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.00
Rot. Bonds7

About 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 45491478) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
PubChem CID45491478
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESCC1(C)CC2CC(C)(CN2C(C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)C1
InChIInChI=1S/C24H31N3O5/c1-23(2)9-15-10-24(3,12-23)13-27(15)21(22(31)32)17-11-25-18-5-4-14(8-16(17)18)26-19(28)6-7-20(29)30/h4-5,8,11,15,21,25H,6-7,9-10,12-13H2,1-3H3,(H,26,28)(H,29,30)(H,31,32)
InChIKeySTLBHMKQPRVJEE-UHFFFAOYSA-N
XLogP4.00
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (CID 45491478) is 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is CC1(C)CC2CC(C)(CN2C(C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)C1.
What is the InChIKey of 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is STLBHMKQPRVJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-23(2)9-15-10-24(3,12-23)13-27(15)21(22(31)32)17-11-25-18-5-4-14(8-16(17)18)26-19(28)6-7-20(29)30/h4-5,8,11,15,21,25H,6-7,9-10,12-13H2,1-3H3,(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 441.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 45491478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).