4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid

C31H25N3O2S — CID 132598275

IUPAC4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
SMILESCc1ccc(N2c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)cc3C3CCCC32)cc1
InChIInChI=1S/C31H25N3O2S/c1-18-5-12-22(13-6-18)34-27-4-2-3-25(27)26-17-21(11-16-28(26)34)24-15-14-23(29-30(24)33-37-32-29)19-7-9-20(10-8-19)31(35)36/h5-17,25,27H,2-4H2,1H3,(H,35,36)
InChIKeyGBCAWBKVCDWHRB-UHFFFAOYSA-N
MW503.63 g/mol
LogP7.82
Rot. Bonds4

About 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid

4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid (PubChem CID 132598275) has the molecular formula C31H25N3O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
PubChem CID132598275
Molecular FormulaC31H25N3O2S
Molecular Weight503.63 g/mol
Exact Mass503.17
IUPAC Name4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
SMILESCc1ccc(N2c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)cc3C3CCCC32)cc1
InChIInChI=1S/C31H25N3O2S/c1-18-5-12-22(13-6-18)34-27-4-2-3-25(27)26-17-21(11-16-28(26)34)24-15-14-23(29-30(24)33-37-32-29)19-7-9-20(10-8-19)31(35)36/h5-17,25,27H,2-4H2,1H3,(H,35,36)
InChIKeyGBCAWBKVCDWHRB-UHFFFAOYSA-N
XLogP7.82
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The IUPAC name of 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid (CID 132598275) is 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid is Cc1ccc(N2c3ccc(-c4ccc(-c5ccc(C(=O)O)cc5)c5nsnc45)cc3C3CCCC32)cc1.
What is the InChIKey of 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The InChIKey is GBCAWBKVCDWHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2S/c1-18-5-12-22(13-6-18)34-27-4-2-3-25(27)26-17-21(11-16-28(26)34)24-15-14-23(29-30(24)33-37-32-29)19-7-9-20(10-8-19)31(35)36/h5-17,25,27H,2-4H2,1H3,(H,35,36).
What are the key properties of 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid has a molecular weight of 503.63 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid is sourced from PubChem (CID 132598275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).