ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate

C28H31ClN2O7 — CID 127034239

About ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate

ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate (PubChem CID 127034239) has the molecular formula C28H31ClN2O7 and a molecular weight of 543.02 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate
• PubChem CID: 127034239
• Molecular Formula: C28H31ClN2O7
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.18
• IUPAC Name: ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H31ClN2O7/c1-2-37-28(36)26(35)30-13-21-23(32)24(33)25(34)27(38-21)31-14-18(22-19(29)4-3-5-20(22)31)12-15-6-8-16(9-7-15)17-10-11-17/h3-9,14,17,21,23-25,27,32-34H,2,10-13H2,1H3,(H,30,35)/t21-,23-,24+,25-,27-/m1/s1
• InChIKey: JOMFQRSAICZEOR-VRCQNKPTSA-N
• XLogP: 2.42
• TPSA: 130.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate?

The IUPAC name of ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate (CID 127034239) is ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate?

The canonical SMILES for ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate?

The InChIKey is JOMFQRSAICZEOR-VRCQNKPTSA-N. The full InChI is InChI=1S/C28H31ClN2O7/c1-2-37-28(36)26(35)30-13-21-23(32)24(33)25(34)27(38-21)31-14-18(22-19(29)4-3-5-20(22)31)12-15-6-8-16(9-7-15)17-10-11-17/h3-9,14,17,21,23-25,27,32-34H,2,10-13H2,1H3,(H,30,35)/t21-,23-,24+,25-,27-/m1/s1.

What are the key properties of ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate?

ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate has a molecular weight of 543.02 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 127034239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).