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

C22H23ClN2O5 — CID 15013715

IUPAC4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc2c(Cl)cn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C22H23ClN2O5/c1-3-4-9-30-22(28)24-16-7-8-17-18(23)13-25(19(17)11-16)12-15-6-5-14(21(26)27)10-20(15)29-2/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyKDVNLNKIUQATKQ-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.40
Rot. Bonds8

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

4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 15013715) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID15013715
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc2c(Cl)cn(Cc3ccc(C(=O)O)cc3OC)c2c1
InChIInChI=1S/C22H23ClN2O5/c1-3-4-9-30-22(28)24-16-7-8-17-18(23)13-25(19(17)11-16)12-15-6-5-14(21(26)27)10-20(15)29-2/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyKDVNLNKIUQATKQ-UHFFFAOYSA-N
XLogP5.40
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.40
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)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid (CID 15013715) is 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid is CCCCOC(=O)Nc1ccc2c(Cl)cn(Cc3ccc(C(=O)O)cc3OC)c2c1.
What is the InChIKey of 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is KDVNLNKIUQATKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-3-4-9-30-22(28)24-16-7-8-17-18(23)13-25(19(17)11-16)12-15-6-5-14(21(26)27)10-20(15)29-2/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 430.89 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(butoxycarbonylamino)-3-chloroindol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 15013715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).