carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane

C79H95BrN12O11S4 — CID 164951958

About carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane

carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane (PubChem CID 164951958) has the molecular formula C79H95BrN12O11S4 and a molecular weight of 1596.87 g/mol. Its IUPAC name is carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane
• PubChem CID: 164951958
• Molecular Formula: C79H95BrN12O11S4
• Molecular Weight: 1596.87 g/mol
• Exact Mass: 1594.53
• IUPAC Name: carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane
• SMILES: COC(=O)c1ccc(Br)cc1.C[C@H]1CCCN(C(=O)c2cnc3[nH]ccc3c2)C1.C[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3ccc(OC=O)cc3)c2)C1.C[C@H]1CCCNC1.Cc1ccc(-n2ccc3cc(C(=O)N4CCC[C@H](C)C4)cnc32)cc1.O=C(O)c1cnc2[nH]ccc2c1.O=C=O.S.S.S.S
• InChI: InChI=1S/C21H21N3O3.C21H23N3O.C14H17N3O.C8H7BrO2.C8H6N2O2.C6H13N.CO2.4H2S/c1-15-3-2-9-23(13-15)21(26)17-11-16-8-10-24(20(16)22-12-17)18-4-6-19(7-5-18)27-14-25;1-15-5-7-19(8-6-15)24-11-9-17-12-18(13-22-20(17)24)21(25)23-10-3-4-16(2)14-23;1-10-3-2-6-17(9-10)14(18)12-7-11-4-5-15-13(11)16-8-12;1-11-8(10)6-2-4-7(9)5-3-6;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-6-3-2-4-7-5-6;2-1-3;;;;/h4-8,10-12,14-15H,2-3,9,13H2,1H3;5-9,11-13,16H,3-4,10,14H2,1-2H3;4-5,7-8,10H,2-3,6,9H2,1H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10)(H,11,12);6-7H,2-5H2,1H3;;4*1H2/t15-;16-;10-;;;6-;;;;;/m000..0...../s1
• InChIKey: AQMRMACFVIHEQO-SHLQLSCBSA-N
• XLogP: 14.44
• TPSA: 290.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.87
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane?

The IUPAC name of carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane (CID 164951958) is carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane.

What is the SMILES notation for carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane?

The canonical SMILES for carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane is COC(=O)c1ccc(Br)cc1.C[C@H]1CCCN(C(=O)c2cnc3[nH]ccc3c2)C1.C[C@H]1CCCN(C(=O)c2cnc3c(ccn3-c3ccc(OC=O)cc3)c2)C1.C[C@H]1CCCNC1.Cc1ccc(-n2ccc3cc(C(=O)N4CCC[C@H](C)C4)cnc32)cc1.O=C(O)c1cnc2[nH]ccc2c1.O=C=O.S.S.S.S.

What is the InChIKey of carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane?

The InChIKey is AQMRMACFVIHEQO-SHLQLSCBSA-N. The full InChI is InChI=1S/C21H21N3O3.C21H23N3O.C14H17N3O.C8H7BrO2.C8H6N2O2.C6H13N.CO2.4H2S/c1-15-3-2-9-23(13-15)21(26)17-11-16-8-10-24(20(16)22-12-17)18-4-6-19(7-5-18)27-14-25;1-15-5-7-19(8-6-15)24-11-9-17-12-18(13-22-20(17)24)21(25)23-10-3-4-16(2)14-23;1-10-3-2-6-17(9-10)14(18)12-7-11-4-5-15-13(11)16-8-12;1-11-8(10)6-2-4-7(9)5-3-6;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-6-3-2-4-7-5-6;2-1-3;;;;/h4-8,10-12,14-15H,2-3,9,13H2,1H3;5-9,11-13,16H,3-4,10,14H2,1-2H3;4-5,7-8,10H,2-3,6,9H2,1H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10)(H,11,12);6-7H,2-5H2,1H3;;4*1H2/t15-;16-;10-;;;6-;;;;;/m000..0...../s1.

What are the key properties of carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane?

carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane has a molecular weight of 1596.87 g/mol, XLogP of 14.44, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;methyl 4-bromobenzoate;[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-methylpiperidin-1-yl]methanone;(3S)-3-methylpiperidine;[4-[5-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]phenyl] formate;[(3S)-3-methylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;sulfane is sourced from PubChem (CID 164951958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).