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

C35H40ClN3O9 — CID 58018187

IUPAC[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone
SMILESC[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN4CCOCC4)ccc3[nH]2)c2cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc3c21
InChIInChI=1S/C35H40ClN3O9/c1-19(36)24-17-39(34(44)26-15-20-14-21(6-7-25(20)37-26)46-13-10-38-8-11-45-12-9-38)27-16-28(22-4-2-3-5-23(22)30(24)27)47-35-33(43)32(42)31(41)29(18-40)48-35/h2-7,14-16,19,24,29,31-33,35,37,40-43H,8-13,17-18H2,1H3/t19-,24+,29?,31+,32+,33?,35-/m1/s1
InChIKeyRYLYUWMEQPIVDC-JQVZZTNESA-N
MW682.17 g/mol
LogP2.58
Rot. Bonds9

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

[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone (PubChem CID 58018187) has the molecular formula C35H40ClN3O9 and a molecular weight of 682.17 g/mol. Its IUPAC name is [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone
PubChem CID58018187
Molecular FormulaC35H40ClN3O9
Molecular Weight682.17 g/mol
Exact Mass681.25
IUPAC Name[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone
SMILESC[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN4CCOCC4)ccc3[nH]2)c2cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc3c21
InChIInChI=1S/C35H40ClN3O9/c1-19(36)24-17-39(34(44)26-15-20-14-21(6-7-25(20)37-26)46-13-10-38-8-11-45-12-9-38)27-16-28(22-4-2-3-5-23(22)30(24)27)47-35-33(43)32(42)31(41)29(18-40)48-35/h2-7,14-16,19,24,29,31-33,35,37,40-43H,8-13,17-18H2,1H3/t19-,24+,29?,31+,32+,33?,35-/m1/s1
InChIKeyRYLYUWMEQPIVDC-JQVZZTNESA-N
XLogP2.58
TPSA157.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.17
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
The IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone (CID 58018187) is [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
The canonical SMILES for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone is C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN4CCOCC4)ccc3[nH]2)c2cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc3c21.
What is the InChIKey of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
The InChIKey is RYLYUWMEQPIVDC-JQVZZTNESA-N. The full InChI is InChI=1S/C35H40ClN3O9/c1-19(36)24-17-39(34(44)26-15-20-14-21(6-7-25(20)37-26)46-13-10-38-8-11-45-12-9-38)27-16-28(22-4-2-3-5-23(22)30(24)27)47-35-33(43)32(42)31(41)29(18-40)48-35/h2-7,14-16,19,24,29,31-33,35,37,40-43H,8-13,17-18H2,1H3/t19-,24+,29?,31+,32+,33?,35-/m1/s1.
What are the key properties of [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone?
[(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone has a molecular weight of 682.17 g/mol, XLogP of 2.58, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R)-1-chloroethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 58018187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).