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

C51H56ClN7O10S2 — CID 176987773

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

4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol (PubChem CID 176987773) has the molecular formula C51H56ClN7O10S2 and a molecular weight of 1026.63 g/mol. Its IUPAC name is 4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol.

Molecular Properties

• Compound Name: 4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
• PubChem CID: 176987773
• Molecular Formula: C51H56ClN7O10S2
• Molecular Weight: 1026.63 g/mol
• Exact Mass: 1025.32
• IUPAC Name: 4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
• SMILES: CCCC(C(=O)NC=O)N1C(=O)c2cccc3c(C4CCN(c5cc6ccc(CS(=O)(=O)N7CCC(Nc8cccc(-c9sc(C(=O)O)c(OCC=O)c9Cl)c8)CC7(C)C)nc6[nH]5)CC4)ccc1c23.CO
• InChI: InChI=1S/C50H52ClN7O9S2.CH4O/c1-4-7-39(47(61)52-28-60)58-38-15-14-35(36-10-6-11-37(41(36)38)48(58)62)29-16-19-56(20-17-29)40-25-31-12-13-34(54-46(31)55-40)27-69(65,66)57-21-18-33(26-50(57,2)3)53-32-9-5-8-30(24-32)44-42(51)43(67-23-22-59)45(68-44)49(63)64;1-2/h5-6,8-15,22,24-25,28-29,33,39,53H,4,7,16-21,23,26-27H2,1-3H3,(H,54,55)(H,63,64)(H,52,60,61);2H,1H3
• InChIKey: JJNSKFSJBINSMY-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 231.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.63
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol (CID 176987773) is 4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol.

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

The canonical SMILES for 4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol is CCCC(C(=O)NC=O)N1C(=O)c2cccc3c(C4CCN(c5cc6ccc(CS(=O)(=O)N7CCC(Nc8cccc(-c9sc(C(=O)O)c(OCC=O)c9Cl)c8)CC7(C)C)nc6[nH]5)CC4)ccc1c23.CO.

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

The InChIKey is JJNSKFSJBINSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52ClN7O9S2.CH4O/c1-4-7-39(47(61)52-28-60)58-38-15-14-35(36-10-6-11-37(41(36)38)48(58)62)29-16-19-56(20-17-29)40-25-31-12-13-34(54-46(31)55-40)27-69(65,66)57-21-18-33(26-50(57,2)3)53-32-9-5-8-30(24-32)44-42(51)43(67-23-22-59)45(68-44)49(63)64;1-2/h5-6,8-15,22,24-25,28-29,33,39,53H,4,7,16-21,23,26-27H2,1-3H3,(H,54,55)(H,63,64)(H,52,60,61);2H,1H3.

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

4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol has a molecular weight of 1026.63 g/mol, XLogP of 7.95, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-[[1-[[2-[4-[1-(1-formamido-1-oxopentan-2-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol is sourced from PubChem (CID 176987773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).