ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate

C42H49ClN6O5 — CID 171482901

About ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate

ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate (PubChem CID 171482901) has the molecular formula C42H49ClN6O5 and a molecular weight of 753.34 g/mol. Its IUPAC name is ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 171482901
• Molecular Formula: C42H49ClN6O5
• Molecular Weight: 753.34 g/mol
• Exact Mass: 752.35
• IUPAC Name: ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(N2CCc3c(nc(C(=O)N4CCc5c(-c6cccc(-c7ccc(CN8CC[C@@H](O)C8)c(OC)n7)c6Cl)cccc54)n3C)C2)CC1
• InChI: InChI=1S/C42H49ClN6O5/c1-4-54-42(52)26-11-14-28(15-12-26)48-21-19-37-35(25-48)44-39(46(37)2)41(51)49-22-18-31-30(7-6-10-36(31)49)32-8-5-9-33(38(32)43)34-16-13-27(40(45-34)53-3)23-47-20-17-29(50)24-47/h5-10,13,16,26,28-29,50H,4,11-12,14-15,17-25H2,1-3H3/t26?,28?,29-/m1/s1
• InChIKey: GFJUPXMYQQBIJU-UYTNTSMZSA-N
• XLogP: 6.06
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.34
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate (CID 171482901) is ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CCc3c(nc(C(=O)N4CCc5c(-c6cccc(-c7ccc(CN8CC[C@@H](O)C8)c(OC)n7)c6Cl)cccc54)n3C)C2)CC1.

What is the InChIKey of ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

The InChIKey is GFJUPXMYQQBIJU-UYTNTSMZSA-N. The full InChI is InChI=1S/C42H49ClN6O5/c1-4-54-42(52)26-11-14-28(15-12-26)48-21-19-37-35(25-48)44-39(46(37)2)41(51)49-22-18-31-30(7-6-10-36(31)49)32-8-5-9-33(38(32)43)34-16-13-27(40(45-34)53-3)23-47-20-17-29(50)24-47/h5-10,13,16,26,28-29,50H,4,11-12,14-15,17-25H2,1-3H3/t26?,28?,29-/m1/s1.

What are the key properties of ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 753.34 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 171482901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).