1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid

C25H18ClN5O5 — CID 70099792

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid (PubChem CID 70099792) has the molecular formula C25H18ClN5O5 and a molecular weight of 503.90 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid
• PubChem CID: 70099792
• Molecular Formula: C25H18ClN5O5
• Molecular Weight: 503.90 g/mol
• Exact Mass: 503.10
• IUPAC Name: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(OCc3ccc(-n4cnnn4)cc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C25H18ClN5O5/c26-20-10-24-23(35-14-36-24)9-17(20)11-30-21-6-5-19(7-16(21)8-22(30)25(32)33)34-12-15-1-3-18(4-2-15)31-13-27-28-29-31/h1-10,13H,11-12,14H2,(H,32,33)
• InChIKey: PKCOPDMTXCKXRI-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.90
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid?

The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid (CID 70099792) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid.

What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid?

The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid is O=C(O)c1cc2cc(OCc3ccc(-n4cnnn4)cc3)ccc2n1Cc1cc2c(cc1Cl)OCO2.

What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid?

The InChIKey is PKCOPDMTXCKXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O5/c26-20-10-24-23(35-14-36-24)9-17(20)11-30-21-6-5-19(7-16(21)8-22(30)25(32)33)34-12-15-1-3-18(4-2-15)31-13-27-28-29-31/h1-10,13H,11-12,14H2,(H,32,33).

What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid?

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid has a molecular weight of 503.90 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 70099792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).