[8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

C23H21ClN2O6 — CID 71491935

IUPAC[8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ccoc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C23H21ClN2O6/c1-29-17-7-11-6-14(25-19(11)22(31-3)21(17)30-2)23(28)26-10-12(9-24)18-15(26)8-16(27)13-4-5-32-20(13)18/h4-8,12,25,27H,9-10H2,1-3H3
InChIKeyDWQYILVVCVQOOR-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.63
Rot. Bonds5

About [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

[8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (PubChem CID 71491935) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
PubChem CID71491935
Molecular FormulaC23H21ClN2O6
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC Name[8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ccoc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C23H21ClN2O6/c1-29-17-7-11-6-14(25-19(11)22(31-3)21(17)30-2)23(28)26-10-12(9-24)18-15(26)8-16(27)13-4-5-32-20(13)18/h4-8,12,25,27H,9-10H2,1-3H3
InChIKeyDWQYILVVCVQOOR-UHFFFAOYSA-N
XLogP4.63
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.63
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 [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone (CID 71491935) is [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ccoc43)[nH]c2c(OC)c1OC.
What is the InChIKey of [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
The InChIKey is DWQYILVVCVQOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c1-29-17-7-11-6-14(25-19(11)22(31-3)21(17)30-2)23(28)26-10-12(9-24)18-15(26)8-16(27)13-4-5-32-20(13)18/h4-8,12,25,27H,9-10H2,1-3H3.
What are the key properties of [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone?
[8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone has a molecular weight of 456.88 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(chloromethyl)-4-hydroxy-7,8-dihydrofuro[2,3-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 71491935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).