[(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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone

C34H40ClN3O9 — CID 58018186

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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H]([C@@H](C)Cl)c4c3cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc43)cc2cc1OCCN(C)C
InChIInChI=1S/C34H40ClN3O9/c1-17(35)21-15-38(33(43)23-11-18-12-27(45-10-9-37(2)3)26(44-4)13-22(18)36-23)24-14-25(19-7-5-6-8-20(19)29(21)24)46-34-32(42)31(41)30(40)28(16-39)47-34/h5-8,11-14,17,21,28,30-32,34,36,39-42H,9-10,15-16H2,1-4H3/t17-,21+,28?,30+,31+,32?,34-/m1/s1
InChIKeyMFVYITBXQVXECT-WOQHJZCKSA-N
MW670.16 g/mol
LogP2.82
Rot. Bonds10

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-(dimethylamino)ethoxy]-6-methoxy-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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (PubChem CID 58018186) has the molecular formula C34H40ClN3O9 and a molecular weight of 670.16 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-(dimethylamino)ethoxy]-6-methoxy-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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
PubChem CID58018186
Molecular FormulaC34H40ClN3O9
Molecular Weight670.16 g/mol
Exact Mass669.25
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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H]([C@@H](C)Cl)c4c3cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc43)cc2cc1OCCN(C)C
InChIInChI=1S/C34H40ClN3O9/c1-17(35)21-15-38(33(43)23-11-18-12-27(45-10-9-37(2)3)26(44-4)13-22(18)36-23)24-14-25(19-7-5-6-8-20(19)29(21)24)46-34-32(42)31(41)30(40)28(16-39)47-34/h5-8,11-14,17,21,28,30-32,34,36,39-42H,9-10,15-16H2,1-4H3/t17-,21+,28?,30+,31+,32?,34-/m1/s1
InChIKeyMFVYITBXQVXECT-WOQHJZCKSA-N
XLogP2.82
TPSA157.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.16
LogP ≤ 52.82
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-(dimethylamino)ethoxy]-6-methoxy-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-(dimethylamino)ethoxy]-6-methoxy-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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (CID 58018186) 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-(dimethylamino)ethoxy]-6-methoxy-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-(dimethylamino)ethoxy]-6-methoxy-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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is COc1cc2[nH]c(C(=O)N3C[C@@H]([C@@H](C)Cl)c4c3cc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c3ccccc43)cc2cc1OCCN(C)C.
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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?
The InChIKey is MFVYITBXQVXECT-WOQHJZCKSA-N. The full InChI is InChI=1S/C34H40ClN3O9/c1-17(35)21-15-38(33(43)23-11-18-12-27(45-10-9-37(2)3)26(44-4)13-22(18)36-23)24-14-25(19-7-5-6-8-20(19)29(21)24)46-34-32(42)31(41)30(40)28(16-39)47-34/h5-8,11-14,17,21,28,30-32,34,36,39-42H,9-10,15-16H2,1-4H3/t17-,21+,28?,30+,31+,32?,34-/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-(dimethylamino)ethoxy]-6-methoxy-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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone has a molecular weight of 670.16 g/mol, XLogP of 2.82, 10 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-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 58018186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).