3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid

C64H48N2O4S2 — CID 89349840

IUPAC3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3cc4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)cc4s3)c2)cc(-c2cc3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)cc3s2)c1
InChIInChI=1S/C64H48N2O4S2/c67-63(68)47-27-43(25-45(29-47)61-35-41-19-17-39(33-59(41)71-61)37-21-23-53-51-13-7-15-55(51)65(57(53)31-37)49-9-3-1-4-10-49)44-26-46(30-48(28-44)64(69)70)62-36-42-20-18-40(34-60(42)72-62)38-22-24-54-52-14-8-16-56(52)66(58(54)32-38)50-11-5-2-6-12-50/h1-6,9-12,17-36,51-52,55-56H,7-8,13-16H2,(H,67,68)(H,69,70)
InChIKeyGFKOVXSDGIDZMP-UHFFFAOYSA-N
MW973.23 g/mol
LogP17.42
Rot. Bonds9

About 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid

3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid (PubChem CID 89349840) has the molecular formula C64H48N2O4S2 and a molecular weight of 973.23 g/mol. Its IUPAC name is 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid
PubChem CID89349840
Molecular FormulaC64H48N2O4S2
Molecular Weight973.23 g/mol
Exact Mass972.31
IUPAC Name3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3cc4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)cc4s3)c2)cc(-c2cc3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)cc3s2)c1
InChIInChI=1S/C64H48N2O4S2/c67-63(68)47-27-43(25-45(29-47)61-35-41-19-17-39(33-59(41)71-61)37-21-23-53-51-13-7-15-55(51)65(57(53)31-37)49-9-3-1-4-10-49)44-26-46(30-48(28-44)64(69)70)62-36-42-20-18-40(34-60(42)72-62)38-22-24-54-52-14-8-16-56(52)66(58(54)32-38)50-11-5-2-6-12-50/h1-6,9-12,17-36,51-52,55-56H,7-8,13-16H2,(H,67,68)(H,69,70)
InChIKeyGFKOVXSDGIDZMP-UHFFFAOYSA-N
XLogP17.42
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.23
LogP ≤ 517.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid?
The IUPAC name of 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid (CID 89349840) is 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid is O=C(O)c1cc(-c2cc(C(=O)O)cc(-c3cc4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)cc4s3)c2)cc(-c2cc3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)cc3s2)c1.
What is the InChIKey of 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid?
The InChIKey is GFKOVXSDGIDZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2O4S2/c67-63(68)47-27-43(25-45(29-47)61-35-41-19-17-39(33-59(41)71-61)37-21-23-53-51-13-7-15-55(51)65(57(53)31-37)49-9-3-1-4-10-49)44-26-46(30-48(28-44)64(69)70)62-36-42-20-18-40(34-60(42)72-62)38-22-24-54-52-14-8-16-56(52)66(58(54)32-38)50-11-5-2-6-12-50/h1-6,9-12,17-36,51-52,55-56H,7-8,13-16H2,(H,67,68)(H,69,70).
What are the key properties of 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid?
3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid has a molecular weight of 973.23 g/mol, XLogP of 17.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]phenyl]-5-[6-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-1-benzothiophen-2-yl]benzoic acid is sourced from PubChem (CID 89349840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).