tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine

C79H95ClN12O13S3 — CID 160870261

About tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine

tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 160870261) has the molecular formula C79H95ClN12O13S3 and a molecular weight of 1552.35 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine
• PubChem CID: 160870261
• Molecular Formula: C79H95ClN12O13S3
• Molecular Weight: 1552.35 g/mol
• Exact Mass: 1550.60
• IUPAC Name: tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cccnc23)CC1.COC1CCN(c2cccc(S(=O)(=O)Cl)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)c4ncccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(C4=CCNCC4)c4ncccc43)c2)C1
• InChI: InChI=1S/C28H34N4O5S.C23H26N4O3S.C17H21N3O2.C11H14ClNO3S/c1-28(2,3)37-27(33)30-14-10-20(11-15-30)24-19-32(25-9-6-13-29-26(24)25)38(34,35)23-8-5-7-21(17-23)31-16-12-22(18-31)36-4;1-30-19-9-13-26(15-19)18-4-2-5-20(14-18)31(28,29)27-16-21(17-7-11-24-12-8-17)23-22(27)6-3-10-25-23;1-17(2,3)22-16(21)20-9-6-12(7-10-20)13-11-19-14-5-4-8-18-15(13)14;1-16-10-5-6-13(8-10)9-3-2-4-11(7-9)17(12,14)15/h5-10,13,17,19,22H,11-12,14-16,18H2,1-4H3;2-7,10,14,16,19,24H,8-9,11-13,15H2,1H3;4-6,8,11,19H,7,9-10H2,1-3H3;2-4,7,10H,5-6,8H2,1H3
• InChIKey: SLQWHGUIKGQBGA-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 275.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.35
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine?

The IUPAC name of tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine (CID 160870261) is tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine.

What is the SMILES notation for tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine?

The canonical SMILES for tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cccnc23)CC1.COC1CCN(c2cccc(S(=O)(=O)Cl)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)c4ncccc43)c2)C1.COC1CCN(c2cccc(S(=O)(=O)n3cc(C4=CCNCC4)c4ncccc43)c2)C1.

What is the InChIKey of tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine?

The InChIKey is SLQWHGUIKGQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S.C23H26N4O3S.C17H21N3O2.C11H14ClNO3S/c1-28(2,3)37-27(33)30-14-10-20(11-15-30)24-19-32(25-9-6-13-29-26(24)25)38(34,35)23-8-5-7-21(17-23)31-16-12-22(18-31)36-4;1-30-19-9-13-26(15-19)18-4-2-5-20(14-18)31(28,29)27-16-21(17-7-11-24-12-8-17)23-22(27)6-3-10-25-23;1-17(2,3)22-16(21)20-9-6-12(7-10-20)13-11-19-14-5-4-8-18-15(13)14;1-16-10-5-6-13(8-10)9-3-2-4-11(7-9)17(12,14)15/h5-10,13,17,19,22H,11-12,14-16,18H2,1-4H3;2-7,10,14,16,19,24H,8-9,11-13,15H2,1H3;4-6,8,11,19H,7,9-10H2,1-3H3;2-4,7,10H,5-6,8H2,1H3.

What are the key properties of tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine?

tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 1552.35 g/mol, XLogP of 12.82, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 160870261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).