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

C27H22ClN5O2S — CID 58760722

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1nnc(-c2cc(-c3ccccc3)c3c(Sc4ccc(Cl)cc4)c4n(c3c2)CCC4CC(=O)O)n1
InChIInChI=1S/C27H22ClN5O2S/c1-32-30-27(29-31-32)18-13-21(16-5-3-2-4-6-16)24-22(14-18)33-12-11-17(15-23(34)35)25(33)26(24)36-20-9-7-19(28)8-10-20/h2-10,13-14,17H,11-12,15H2,1H3,(H,34,35)
InChIKeyKVEYBWAPJPSMPE-UHFFFAOYSA-N
MW516.03 g/mol
LogP6.27
Rot. Bonds6

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

2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 58760722) has the molecular formula C27H22ClN5O2S and a molecular weight of 516.03 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID58760722
Molecular FormulaC27H22ClN5O2S
Molecular Weight516.03 g/mol
Exact Mass515.12
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1nnc(-c2cc(-c3ccccc3)c3c(Sc4ccc(Cl)cc4)c4n(c3c2)CCC4CC(=O)O)n1
InChIInChI=1S/C27H22ClN5O2S/c1-32-30-27(29-31-32)18-13-21(16-5-3-2-4-6-16)24-22(14-18)33-12-11-17(15-23(34)35)25(33)26(24)36-20-9-7-19(28)8-10-20/h2-10,13-14,17H,11-12,15H2,1H3,(H,34,35)
InChIKeyKVEYBWAPJPSMPE-UHFFFAOYSA-N
XLogP6.27
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.03
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 58760722) is 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is Cn1nnc(-c2cc(-c3ccccc3)c3c(Sc4ccc(Cl)cc4)c4n(c3c2)CCC4CC(=O)O)n1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is KVEYBWAPJPSMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2S/c1-32-30-27(29-31-32)18-13-21(16-5-3-2-4-6-16)24-22(14-18)33-12-11-17(15-23(34)35)25(33)26(24)36-20-9-7-19(28)8-10-20/h2-10,13-14,17H,11-12,15H2,1H3,(H,34,35).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 516.03 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 58760722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).