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

C25H18ClN5O5 — CID 70099792

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccc(-n4cnnn4)cc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=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)
InChIKeyPKCOPDMTXCKXRI-UHFFFAOYSA-N
MW503.90 g/mol
LogP4.32
Rot. Bonds7

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 Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid
PubChem CID70099792
Molecular FormulaC25H18ClN5O5
Molecular Weight503.90 g/mol
Exact Mass503.10
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(tetrazol-1-yl)phenyl]methoxy]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccc(-n4cnnn4)cc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=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)
InChIKeyPKCOPDMTXCKXRI-UHFFFAOYSA-N
XLogP4.32
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).