[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone

C24H19ClN2O3 — CID 11304669

IUPAC[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone
SMILESO=C(c1cc2c3c(ccc2[nH]1)OCC3)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C24H19ClN2O3/c25-11-13-12-27(20-10-21(28)14-3-1-2-4-16(14)23(13)20)24(29)19-9-17-15-7-8-30-22(15)6-5-18(17)26-19/h1-6,9-10,13,26,28H,7-8,11-12H2/t13-/m1/s1
InChIKeyNYQPSWIGJBXUMN-CYBMUJFWSA-N
MW418.88 g/mol
LogP4.94
Rot. Bonds2

About [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone (PubChem CID 11304669) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone
PubChem CID11304669
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone
SMILESO=C(c1cc2c3c(ccc2[nH]1)OCC3)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C24H19ClN2O3/c25-11-13-12-27(20-10-21(28)14-3-1-2-4-16(14)23(13)20)24(29)19-9-17-15-7-8-30-22(15)6-5-18(17)26-19/h1-6,9-10,13,26,28H,7-8,11-12H2/t13-/m1/s1
InChIKeyNYQPSWIGJBXUMN-CYBMUJFWSA-N
XLogP4.94
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone (CID 11304669) is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone is O=C(c1cc2c3c(ccc2[nH]1)OCC3)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone?
The InChIKey is NYQPSWIGJBXUMN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-11-13-12-27(20-10-21(28)14-3-1-2-4-16(14)23(13)20)24(29)19-9-17-15-7-8-30-22(15)6-5-18(17)26-19/h1-6,9-10,13,26,28H,7-8,11-12H2/t13-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone has a molecular weight of 418.88 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(2,6-dihydro-1H-furo[3,2-e]indol-7-yl)methanone is sourced from PubChem (CID 11304669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).