[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

C34H26Cl2N4O6S — CID 146247532

IUPAC[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
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1nnc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)s1
InChIInChI=1S/C34H26Cl2N4O6S/c1-17(41)45-27-11-25-29(23-9-5-3-7-21(23)27)19(13-35)15-39(25)33(43)31-37-38-32(47-31)34(44)40-16-20(14-36)30-24-10-6-4-8-22(24)28(12-26(30)40)46-18(2)42/h3-12,19-20H,13-16H2,1-2H3/t19-,20?/m1/s1
InChIKeyLTIAANVGLFRELB-FIWHBWSRSA-N
MW689.58 g/mol
LogP6.66
Rot. Bonds6

About [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

[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 (PubChem CID 146247532) has the molecular formula C34H26Cl2N4O6S and a molecular weight of 689.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146247532
Molecular FormulaC34H26Cl2N4O6S
Molecular Weight689.58 g/mol
Exact Mass688.10
IUPAC Name[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
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1nnc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)s1
InChIInChI=1S/C34H26Cl2N4O6S/c1-17(41)45-27-11-25-29(23-9-5-3-7-21(23)27)19(13-35)15-39(25)33(43)31-37-38-32(47-31)34(44)40-16-20(14-36)30-24-10-6-4-8-22(24)28(12-26(30)40)46-18(2)42/h3-12,19-20H,13-16H2,1-2H3/t19-,20?/m1/s1
InChIKeyLTIAANVGLFRELB-FIWHBWSRSA-N
XLogP6.66
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.58
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1nnc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)s1.
What is the InChIKey of [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?
The InChIKey is LTIAANVGLFRELB-FIWHBWSRSA-N. The full InChI is InChI=1S/C34H26Cl2N4O6S/c1-17(41)45-27-11-25-29(23-9-5-3-7-21(23)27)19(13-35)15-39(25)33(43)31-37-38-32(47-31)34(44)40-16-20(14-36)30-24-10-6-4-8-22(24)28(12-26(30)40)46-18(2)42/h3-12,19-20H,13-16H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 689.58 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146247532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).