4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid

C26H30N2O5 — CID 14626845

IUPAC4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIInChI=1S/C26H30N2O5/c1-3-12-28-16-19(13-17-8-9-18(25(29)30)14-24(17)32-2)22-15-20(10-11-23(22)28)27-26(31)33-21-6-4-5-7-21/h8-11,14-16,21H,3-7,12-13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyDGNCWHJGPDCQIQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.84
Rot. Bonds8

About 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid

4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626845) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626845
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIInChI=1S/C26H30N2O5/c1-3-12-28-16-19(13-17-8-9-18(25(29)30)14-24(17)32-2)22-15-20(10-11-23(22)28)27-26(31)33-21-6-4-5-7-21/h8-11,14-16,21H,3-7,12-13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyDGNCWHJGPDCQIQ-UHFFFAOYSA-N
XLogP5.84
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626845) is 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid is CCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21.
What is the InChIKey of 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is DGNCWHJGPDCQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-12-28-16-19(13-17-8-9-18(25(29)30)14-24(17)32-2)22-15-20(10-11-23(22)28)27-26(31)33-21-6-4-5-7-21/h8-11,14-16,21H,3-7,12-13H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 450.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclopentyloxycarbonylamino)-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).