[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone

C22H18ClN3O3 — CID 10294847

IUPAC[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)cc2c1
InChIInChI=1S/C22H18ClN3O3/c1-29-14-4-5-16-12(7-14)8-17(25-16)22(28)26-11-13(10-23)20-15-3-2-6-24-21(15)19(27)9-18(20)26/h2-9,13,25,27H,10-11H2,1H3
InChIKeyPPPICDYIRPULJH-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.41
Rot. Bonds3

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

[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone (PubChem CID 10294847) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone
PubChem CID10294847
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)cc2c1
InChIInChI=1S/C22H18ClN3O3/c1-29-14-4-5-16-12(7-14)8-17(25-16)22(28)26-11-13(10-23)20-15-3-2-6-24-21(15)19(27)9-18(20)26/h2-9,13,25,27H,10-11H2,1H3
InChIKeyPPPICDYIRPULJH-UHFFFAOYSA-N
XLogP4.41
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone?
The IUPAC name of [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone (CID 10294847) is [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone is COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)cc2c1.
What is the InChIKey of [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone?
The InChIKey is PPPICDYIRPULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-29-14-4-5-16-12(7-14)8-17(25-16)22(28)26-11-13(10-23)20-15-3-2-6-24-21(15)19(27)9-18(20)26/h2-9,13,25,27H,10-11H2,1H3.
What are the key properties of [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone?
[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone has a molecular weight of 407.86 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5-methoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 10294847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).