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

C36H42ClN3O8 — CID 16720287

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

[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone (PubChem CID 16720287) has the molecular formula C36H42ClN3O8 and a molecular weight of 680.20 g/mol. Its IUPAC name is [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
• PubChem CID: 16720287
• Molecular Formula: C36H42ClN3O8
• Molecular Weight: 680.20 g/mol
• Exact Mass: 679.27
• IUPAC Name: [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
• SMILES: C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCC4CCN(C)CC4)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc3c21
• InChI: InChI=1S/C36H42ClN3O8/c1-19(37)25-16-40(35(45)27-14-21-13-22(7-8-26(21)38-27)46-18-20-9-11-39(2)12-10-20)28-15-29(23-5-3-4-6-24(23)31(25)28)47-36-34(44)33(43)32(42)30(17-41)48-36/h3-8,13-15,19-20,25,30,32-34,36,38,41-44H,9-12,16-18H2,1-2H3/t19-,25+,30-,32+,33+,34-,36-/m1/s1
• InChIKey: MSMJSNCFNOZILI-JEXNPDJDSA-N
• XLogP: 3.59
• TPSA: 147.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.20
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

The IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone (CID 16720287) is [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone.

What is the SMILES notation for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

The canonical SMILES for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone is C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCC4CCN(C)CC4)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc3c21.

What is the InChIKey of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

The InChIKey is MSMJSNCFNOZILI-JEXNPDJDSA-N. The full InChI is InChI=1S/C36H42ClN3O8/c1-19(37)25-16-40(35(45)27-14-21-13-22(7-8-26(21)38-27)46-18-20-9-11-39(2)12-10-20)28-15-29(23-5-3-4-6-24(23)31(25)28)47-36-34(44)33(43)32(42)30(17-41)48-36/h3-8,13-15,19-20,25,30,32-34,36,38,41-44H,9-12,16-18H2,1-2H3/t19-,25+,30-,32+,33+,34-,36-/m1/s1.

What are the key properties of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone has a molecular weight of 680.20 g/mol, XLogP of 3.59, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone is sourced from PubChem (CID 16720287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).