[(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

C39H36Cl2N2O8S — CID 144891739

IUPAC[(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
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C.COc1c(C=O)sc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)c1OC
InChIInChI=1S/C23H20ClNO6S.C16H16ClNO2/c1-12(27)31-17-8-16-19(15-7-5-4-6-14(15)17)13(9-24)10-25(16)23(28)22-21(30-3)20(29-2)18(11-26)32-22;1-10(19)20-15-7-14-16(11(8-17)9-18(14)2)13-6-4-3-5-12(13)15/h4-8,11,13H,9-10H2,1-3H3;3-7,11H,8-9H2,1-2H3/t13-;/m1./s1
InChIKeyQFKIBRBZHLDMDF-BTQNPOSSSA-N
MW763.70 g/mol
LogP8.18
Rot. Bonds8

About [(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

[(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 (PubChem CID 144891739) has the molecular formula C39H36Cl2N2O8S and a molecular weight of 763.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144891739
Molecular FormulaC39H36Cl2N2O8S
Molecular Weight763.70 g/mol
Exact Mass762.16
IUPAC Name[(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
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C.COc1c(C=O)sc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)c1OC
InChIInChI=1S/C23H20ClNO6S.C16H16ClNO2/c1-12(27)31-17-8-16-19(15-7-5-4-6-14(15)17)13(9-24)10-25(16)23(28)22-21(30-3)20(29-2)18(11-26)32-22;1-10(19)20-15-7-14-16(11(8-17)9-18(14)2)13-6-4-3-5-12(13)15/h4-8,11,13H,9-10H2,1-3H3;3-7,11H,8-9H2,1-2H3/t13-;/m1./s1
InChIKeyQFKIBRBZHLDMDF-BTQNPOSSSA-N
XLogP8.18
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.70
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 139380545
[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
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
[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
[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
[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
[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
[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 144891886
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 138716539

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C.COc1c(C=O)sc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)c1OC.
What is the InChIKey of [(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?
The InChIKey is QFKIBRBZHLDMDF-BTQNPOSSSA-N. The full InChI is InChI=1S/C23H20ClNO6S.C16H16ClNO2/c1-12(27)31-17-8-16-19(15-7-5-4-6-14(15)17)13(9-24)10-25(16)23(28)22-21(30-3)20(29-2)18(11-26)32-22;1-10(19)20-15-7-14-16(11(8-17)9-18(14)2)13-6-4-3-5-12(13)15/h4-8,11,13H,9-10H2,1-3H3;3-7,11H,8-9H2,1-2H3/t13-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 763.70 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144891739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).