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

C23H20ClN5O3S — CID 10116782

IUPAC2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(=O)c1cc(-c2nnn(C)n2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H20ClN5O3S/c1-12(30)17-9-14(23-25-27-28(2)26-23)10-18-20(17)22(33-16-5-3-15(24)4-6-16)21-13(11-19(31)32)7-8-29(18)21/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,31,32)
InChIKeyDNJXVTCTNWOHHY-UHFFFAOYSA-N
MW481.97 g/mol
LogP4.80
Rot. Bonds6

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

2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10116782) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10116782
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(=O)c1cc(-c2nnn(C)n2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H20ClN5O3S/c1-12(30)17-9-14(23-25-27-28(2)26-23)10-18-20(17)22(33-16-5-3-15(24)4-6-16)21-13(11-19(31)32)7-8-29(18)21/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,31,32)
InChIKeyDNJXVTCTNWOHHY-UHFFFAOYSA-N
XLogP4.80
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10116782) is 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-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-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CC(=O)c1cc(-c2nnn(C)n2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is DNJXVTCTNWOHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-12(30)17-9-14(23-25-27-28(2)26-23)10-18-20(17)22(33-16-5-3-15(24)4-6-16)21-13(11-19(31)32)7-8-29(18)21/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 481.97 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10116782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).