4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid

C22H24N2O5 — CID 14708717

IUPAC4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C22H24N2O5/c1-3-4-11-29-22(27)23-18-8-7-15-9-10-24(19(15)13-18)14-17-6-5-16(21(25)26)12-20(17)28-2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyRJNPUYBXRKXKNE-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.74
Rot. Bonds8

About 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid

4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14708717) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID14708717
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C22H24N2O5/c1-3-4-11-29-22(27)23-18-8-7-15-9-10-24(19(15)13-18)14-17-6-5-16(21(25)26)12-20(17)28-2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyRJNPUYBXRKXKNE-UHFFFAOYSA-N
XLogP4.74
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid (CID 14708717) is 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid is CCCCOC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1.
What is the InChIKey of 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is RJNPUYBXRKXKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-4-11-29-22(27)23-18-8-7-15-9-10-24(19(15)13-18)14-17-6-5-16(21(25)26)12-20(17)28-2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 396.44 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(butoxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14708717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).