3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C49H48ClN7O10S2 — CID 177267257

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177267257) has the molecular formula C49H48ClN7O10S2 and a molecular weight of 994.55 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177267257
• Molecular Formula: C49H48ClN7O10S2
• Molecular Weight: 994.55 g/mol
• Exact Mass: 993.26
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cnc2c(c1)CC(N1CCC(c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC1)=N2
• InChI: InChI=1S/C49H48ClN7O10S2/c1-49(2)22-31(52-30-6-3-5-28(20-30)43-41(50)42(67-24-39(59)60)44(68-43)48(63)64)15-18-56(49)69(65,66)25-26-19-29-21-37(53-45(29)51-23-26)55-16-13-27(14-17-55)32-9-10-35-40-33(32)7-4-8-34(40)47(62)57(35)36-11-12-38(58)54-46(36)61/h3-10,19-20,23,27,31,36,52H,11-18,21-22,24-25H2,1-2H3,(H,59,60)(H,63,64)(H,54,58,61)
• InChIKey: MJGAIYCYJSSPRV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 228.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.55
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177267257) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cnc2c(c1)CC(N1CCC(c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)CC1)=N2.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is MJGAIYCYJSSPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48ClN7O10S2/c1-49(2)22-31(52-30-6-3-5-28(20-30)43-41(50)42(67-24-39(59)60)44(68-43)48(63)64)15-18-56(49)69(65,66)25-26-19-29-21-37(53-45(29)51-23-26)55-16-13-27(14-17-55)32-9-10-35-40-33(32)7-4-8-34(40)47(62)57(35)36-11-12-38(58)54-46(36)61/h3-10,19-20,23,27,31,36,52H,11-18,21-22,24-25H2,1-2H3,(H,59,60)(H,63,64)(H,54,58,61).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 994.55 g/mol, XLogP of 7.19, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-3H-pyrrolo[2,3-b]pyridin-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177267257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).