2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C45H51ClN5O12S3+ — CID 76512474

About 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 76512474) has the molecular formula C45H51ClN5O12S3+ and a molecular weight of 985.58 g/mol. Its IUPAC name is 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 76512474
• Molecular Formula: C45H51ClN5O12S3+
• Molecular Weight: 985.58 g/mol
• Exact Mass: 984.24
• IUPAC Name: 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=C(C=CC2=Nc3c(cc(Cl)c[n+]3CCCS(=O)(=O)O)C2(C)C)c2cccc(CCC(=O)NCCN3C(=O)C=CC3=O)c2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H50ClN5O12S3/c1-44(2)36-27-33(46)29-49(21-6-24-64(55,56)57)43(36)48-38(44)15-11-31(32-9-5-8-30(26-32)10-17-40(52)47-20-23-51-41(53)18-19-42(51)54)12-16-39-45(3,4)35-28-34(66(61,62)63)13-14-37(35)50(39)22-7-25-65(58,59)60/h5,8-9,11-16,18-19,26-29H,6-7,10,17,20-25H2,1-4H3,(H3-,47,52,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: PNPUCIFKOZLOLG-UHFFFAOYSA-O
• XLogP: 5.09
• TPSA: 249.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 76512474) is 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(=CC=C(C=CC2=Nc3c(cc(Cl)c[n+]3CCCS(=O)(=O)O)C2(C)C)c2cccc(CCC(=O)NCCN3C(=O)C=CC3=O)c2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is PNPUCIFKOZLOLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H50ClN5O12S3/c1-44(2)36-27-33(46)29-49(21-6-24-64(55,56)57)43(36)48-38(44)15-11-31(32-9-5-8-30(26-32)10-17-40(52)47-20-23-51-41(53)18-19-42(51)54)12-16-39-45(3,4)35-28-34(66(61,62)63)13-14-37(35)50(39)22-7-25-65(58,59)60/h5,8-9,11-16,18-19,26-29H,6-7,10,17,20-25H2,1-4H3,(H3-,47,52,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 985.58 g/mol, XLogP of 5.09, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]-3-[3-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 76512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).