[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

C24H22ClN3O5 — CID 44541632

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C24H22ClN3O5/c1-31-18-8-12-7-15(27-20(12)23(33-3)22(18)32-2)24(30)28-11-13(10-25)19-14-5-4-6-26-21(14)17(29)9-16(19)28/h4-9,13,27,29H,10-11H2,1-3H3/t13-/m1/s1
InChIKeyYMYUEELGWHCYLY-CYBMUJFWSA-N
MW467.91 g/mol
LogP4.43
Rot. Bonds5

About [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 44541632) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
PubChem CID44541632
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C24H22ClN3O5/c1-31-18-8-12-7-15(27-20(12)23(33-3)22(18)32-2)24(30)28-11-13(10-25)19-14-5-4-6-26-21(14)17(29)9-16(19)28/h4-9,13,27,29H,10-11H2,1-3H3/t13-/m1/s1
InChIKeyYMYUEELGWHCYLY-CYBMUJFWSA-N
XLogP4.43
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 44541632) is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The InChIKey is YMYUEELGWHCYLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-31-18-8-12-7-15(27-20(12)23(33-3)22(18)32-2)24(30)28-11-13(10-25)19-14-5-4-6-26-21(14)17(29)9-16(19)28/h4-9,13,27,29H,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 467.91 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 44541632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).