methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

C25H26ClN5O2S — CID 91283228

IUPACmethyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCOC(=O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(C(C)C)cc(-c3nnn(C)n3)cc12
InChIInChI=1S/C25H26ClN5O2S/c1-14(2)19-11-16(25-27-29-30(3)28-25)12-20-22(19)24(34-18-7-5-17(26)6-8-18)23-15(9-10-31(20)23)13-21(32)33-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3
InChIKeyQQSPDZAOYDWDQR-UHFFFAOYSA-N
MW496.04 g/mol
LogP5.81
Rot. Bonds6

About methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (PubChem CID 91283228) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
PubChem CID91283228
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Namemethyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCOC(=O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(C(C)C)cc(-c3nnn(C)n3)cc12
InChIInChI=1S/C25H26ClN5O2S/c1-14(2)19-11-16(25-27-29-30(3)28-25)12-20-22(19)24(34-18-7-5-17(26)6-8-18)23-15(9-10-31(20)23)13-21(32)33-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3
InChIKeyQQSPDZAOYDWDQR-UHFFFAOYSA-N
XLogP5.81
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.04
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (CID 91283228) is methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is COC(=O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1c(C(C)C)cc(-c3nnn(C)n3)cc12.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The InChIKey is QQSPDZAOYDWDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-14(2)19-11-16(25-27-29-30(3)28-25)12-20-22(19)24(34-18-7-5-17(26)6-8-18)23-15(9-10-31(20)23)13-21(32)33-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate has a molecular weight of 496.04 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is sourced from PubChem (CID 91283228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).