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

C25H26ClN5O3S — CID 10301215

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

2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10301215) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 10301215
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• SMILES: CCC(OC)c1cc(-c2nnn(C)n2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
• InChI: InChI=1S/C25H26ClN5O3S/c1-4-20(34-3)18-11-15(25-27-29-30(2)28-25)12-19-22(18)24(35-17-7-5-16(26)6-8-17)23-14(13-21(32)33)9-10-31(19)23/h5-8,11-12,14,20H,4,9-10,13H2,1-3H3,(H,32,33)
• InChIKey: PBVIMYGWTDRABZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-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-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10301215) is 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-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-(1-methoxypropyl)-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-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CCC(OC)c1cc(-c2nnn(C)n2)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.

What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The InChIKey is PBVIMYGWTDRABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-4-20(34-3)18-11-15(25-27-29-30(2)28-25)12-19-22(18)24(35-17-7-5-16(26)6-8-17)23-14(13-21(32)33)9-10-31(19)23/h5-8,11-12,14,20H,4,9-10,13H2,1-3H3,(H,32,33).

What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 512.04 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)sulfanyl-5-(1-methoxypropyl)-7-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10301215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).