[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

C39H38Cl2N2O6 — CID 118261679

IUPAC[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)CC1(CC(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)CCCC1
InChIInChI=1S/C39H38Cl2N2O6/c1-23(44)48-33-15-31-37(29-11-5-3-9-27(29)33)25(19-40)21-42(31)35(46)17-39(13-7-8-14-39)18-36(47)43-22-26(20-41)38-30-12-6-4-10-28(30)34(16-32(38)43)49-24(2)45/h3-6,9-12,15-16,25-26H,7-8,13-14,17-22H2,1-2H3/t25-,26?/m1/s1
InChIKeyZKKHWXDNGUWFAM-DCWQJPKNSA-N
MW701.65 g/mol
LogP8.22
Rot. Bonds8

About [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 118261679) has the molecular formula C39H38Cl2N2O6 and a molecular weight of 701.65 g/mol. Its IUPAC name is [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID118261679
Molecular FormulaC39H38Cl2N2O6
Molecular Weight701.65 g/mol
Exact Mass700.21
IUPAC Name[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)CC1(CC(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)CCCC1
InChIInChI=1S/C39H38Cl2N2O6/c1-23(44)48-33-15-31-37(29-11-5-3-9-27(29)33)25(19-40)21-42(31)35(46)17-39(13-7-8-14-39)18-36(47)43-22-26(20-41)38-30-12-6-4-10-28(30)34(16-32(38)43)49-24(2)45/h3-6,9-12,15-16,25-26H,7-8,13-14,17-22H2,1-2H3/t25-,26?/m1/s1
InChIKeyZKKHWXDNGUWFAM-DCWQJPKNSA-N
XLogP8.22
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.65
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[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
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
[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
[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 118261664
[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 139380545
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
[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
9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate
CID 118265216
[(1S)-1-(chloromethyl)-3-(5-formyl-3,4-dimethoxythiophene-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate;[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 144891739
[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)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
CID 135149153
3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
CID 118254429

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 118261679) is [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)CC1(CC(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)CCCC1.
What is the InChIKey of [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is ZKKHWXDNGUWFAM-DCWQJPKNSA-N. The full InChI is InChI=1S/C39H38Cl2N2O6/c1-23(44)48-33-15-31-37(29-11-5-3-9-27(29)33)25(19-40)21-42(31)35(46)17-39(13-7-8-14-39)18-36(47)43-22-26(20-41)38-30-12-6-4-10-28(30)34(16-32(38)43)49-24(2)45/h3-6,9-12,15-16,25-26H,7-8,13-14,17-22H2,1-2H3/t25-,26?/m1/s1.
What are the key properties of [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 701.65 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 118261679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).