2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C27H33Cl3N4O — CID 172596880

About 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 172596880) has the molecular formula C27H33Cl3N4O and a molecular weight of 535.95 g/mol. Its IUPAC name is 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• PubChem CID: 172596880
• Molecular Formula: C27H33Cl3N4O
• Molecular Weight: 535.95 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• SMILES: C[C@@H](Nc1c(Cl)ccc2cc(N3CC([C@H]4CCCN(CCO)C4)C3)n(C)c12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H33Cl3N4O/c1-17(22-7-6-21(28)13-24(22)30)31-26-23(29)8-5-18-12-25(32(2)27(18)26)34-15-20(16-34)19-4-3-9-33(14-19)10-11-35/h5-8,12-13,17,19-20,31,35H,3-4,9-11,14-16H2,1-2H3/t17-,19+/m1/s1
• InChIKey: MNVQMBVBMKFEFH-MJGOQNOKSA-N
• XLogP: 6.45
• TPSA: 43.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 172596880) is 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is C[C@@H](Nc1c(Cl)ccc2cc(N3CC([C@H]4CCCN(CCO)C4)C3)n(C)c12)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The InChIKey is MNVQMBVBMKFEFH-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H33Cl3N4O/c1-17(22-7-6-21(28)13-24(22)30)31-26-23(29)8-5-18-12-25(32(2)27(18)26)34-15-20(16-34)19-4-3-9-33(14-19)10-11-35/h5-8,12-13,17,19-20,31,35H,3-4,9-11,14-16H2,1-2H3/t17-,19+/m1/s1.

What are the key properties of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 535.95 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 172596880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).