2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C22H20ClN5O4S2 — CID 58760721

IUPAC2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1nnc(-c2cc(S(C)(=O)=O)c3c(Sc4ccc(Cl)cc4)c4n(c3c2)CCC4CC(=O)O)n1
InChIInChI=1S/C22H20ClN5O4S2/c1-27-25-22(24-26-27)13-9-16-19(17(10-13)34(2,31)32)21(33-15-5-3-14(23)4-6-15)20-12(11-18(29)30)7-8-28(16)20/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,29,30)
InChIKeyPSMGXQZMGFRLJL-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 58760721) has the molecular formula C22H20ClN5O4S2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID58760721
Molecular FormulaC22H20ClN5O4S2
Molecular Weight518.02 g/mol
Exact Mass517.06
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1nnc(-c2cc(S(C)(=O)=O)c3c(Sc4ccc(Cl)cc4)c4n(c3c2)CCC4CC(=O)O)n1
InChIInChI=1S/C22H20ClN5O4S2/c1-27-25-22(24-26-27)13-9-16-19(17(10-13)34(2,31)32)21(33-15-5-3-14(23)4-6-15)20-12(11-18(29)30)7-8-28(16)20/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,29,30)
InChIKeyPSMGXQZMGFRLJL-UHFFFAOYSA-N
XLogP4.00
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 58760721) is 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is Cn1nnc(-c2cc(S(C)(=O)=O)c3c(Sc4ccc(Cl)cc4)c4n(c3c2)CCC4CC(=O)O)n1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is PSMGXQZMGFRLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4S2/c1-27-25-22(24-26-27)13-9-16-19(17(10-13)34(2,31)32)21(33-15-5-3-14(23)4-6-15)20-12(11-18(29)30)7-8-28(16)20/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 518.02 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-5-methylsulfonyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 58760721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).