[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

C51H40Cl2N4O7 — CID 157300450

IUPAC[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)Cc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(OC(C)=O)c5ccccc65)cc4c3)ccc2[nH]1
InChIInChI=1S/C51H40Cl2N4O7/c1-27(58)63-46-21-44-48(38-9-5-3-7-36(38)46)33(23-52)25-56(44)50(61)42-19-31-15-29(11-13-40(31)54-42)17-35(60)18-30-12-14-41-32(16-30)20-43(55-41)51(62)57-26-34(24-53)49-39-10-6-4-8-37(39)47(22-45(49)57)64-28(2)59/h3-16,19-22,33-34,54-55H,17-18,23-26H2,1-2H3
InChIKeyHOUFDGWWHSXJPQ-UHFFFAOYSA-N
MW891.81 g/mol
LogP10.13
Rot. Bonds10

About [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 157300450) has the molecular formula C51H40Cl2N4O7 and a molecular weight of 891.81 g/mol. Its IUPAC name is [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID157300450
Molecular FormulaC51H40Cl2N4O7
Molecular Weight891.81 g/mol
Exact Mass890.23
IUPAC Name[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)Cc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(OC(C)=O)c5ccccc65)cc4c3)ccc2[nH]1
InChIInChI=1S/C51H40Cl2N4O7/c1-27(58)63-46-21-44-48(38-9-5-3-7-36(38)46)33(23-52)25-56(44)50(61)42-19-31-15-29(11-13-40(31)54-42)17-35(60)18-30-12-14-41-32(16-30)20-43(55-41)51(62)57-26-34(24-53)49-39-10-6-4-8-37(39)47(22-45(49)57)64-28(2)59/h3-16,19-22,33-34,54-55H,17-18,23-26H2,1-2H3
InChIKeyHOUFDGWWHSXJPQ-UHFFFAOYSA-N
XLogP10.13
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.81
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 158467285
[(1S)-1-(chloromethyl)-3-[5-(2-oxopropyl)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 158700625
2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
CID 58260014
[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 155178479
[3-[5-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3,4-thiadiazole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 146247532
N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
[3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 138457861
[(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 126648107

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 157300450) is [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)Cc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(OC(C)=O)c5ccccc65)cc4c3)ccc2[nH]1.
What is the InChIKey of [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is HOUFDGWWHSXJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40Cl2N4O7/c1-27(58)63-46-21-44-48(38-9-5-3-7-36(38)46)33(23-52)25-56(44)50(61)42-19-31-15-29(11-13-40(31)54-42)17-35(60)18-30-12-14-41-32(16-30)20-43(55-41)51(62)57-26-34(24-53)49-39-10-6-4-8-37(39)47(22-45(49)57)64-28(2)59/h3-16,19-22,33-34,54-55H,17-18,23-26H2,1-2H3.
What are the key properties of [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 891.81 g/mol, XLogP of 10.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 157300450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).