[(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone

C32H36ClN3O8 — CID 135017918

IUPAC[(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)c3ccccc43)cc2c1
InChIInChI=1S/C32H36ClN3O8/c1-35(2)9-10-42-19-7-8-22-17(11-19)12-23(34-22)31(41)36-15-18(14-33)27-21-6-4-3-5-20(21)25(13-24(27)36)43-32-30(40)29(39)28(38)26(16-37)44-32/h3-8,11-13,18,26,28-30,32,34,37-40H,9-10,14-16H2,1-2H3/t18-,26?,28+,29?,30?,32-/m1/s1
InChIKeyLRNFFHQBFKTHCR-XEQMMDGYSA-N
MW626.11 g/mol
LogP2.42
Rot. Bonds9

About [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone

[(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone (PubChem CID 135017918) has the molecular formula C32H36ClN3O8 and a molecular weight of 626.11 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
PubChem CID135017918
Molecular FormulaC32H36ClN3O8
Molecular Weight626.11 g/mol
Exact Mass625.22
IUPAC Name[(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)c3ccccc43)cc2c1
InChIInChI=1S/C32H36ClN3O8/c1-35(2)9-10-42-19-7-8-22-17(11-19)12-23(34-22)31(41)36-15-18(14-33)27-21-6-4-3-5-20(21)25(13-24(27)36)43-32-30(40)29(39)28(38)26(16-37)44-32/h3-8,11-13,18,26,28-30,32,34,37-40H,9-10,14-16H2,1-2H3/t18-,26?,28+,29?,30?,32-/m1/s1
InChIKeyLRNFFHQBFKTHCR-XEQMMDGYSA-N
XLogP2.42
TPSA147.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.11
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone (CID 135017918) is [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone is CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)c3ccccc43)cc2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
The InChIKey is LRNFFHQBFKTHCR-XEQMMDGYSA-N. The full InChI is InChI=1S/C32H36ClN3O8/c1-35(2)9-10-42-19-7-8-22-17(11-19)12-23(34-22)31(41)36-15-18(14-33)27-21-6-4-3-5-20(21)25(13-24(27)36)43-32-30(40)29(39)28(38)26(16-37)44-32/h3-8,11-13,18,26,28-30,32,34,37-40H,9-10,14-16H2,1-2H3/t18-,26?,28+,29?,30?,32-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone?
[(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone has a molecular weight of 626.11 g/mol, XLogP of 2.42, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone is sourced from PubChem (CID 135017918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).