[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

C40H28ClN3O9S — CID 144891934

IUPAC[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc32)s1
InChIInChI=1S/C40H28ClN3O9S/c1-22(45)51-33-18-31-27(26-6-2-3-7-28(26)33)16-17-42(31)38(46)35-14-15-36(54-35)39(47)43-21-23(20-41)37-30-9-5-4-8-29(30)34(19-32(37)43)53-40(48)52-25-12-10-24(11-13-25)44(49)50/h2-15,18-19,23H,16-17,20-21H2,1H3
InChIKeyQOZPICGDZZAUBH-UHFFFAOYSA-N
MW762.20 g/mol
LogP8.65
Rot. Bonds7

About [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 144891934) has the molecular formula C40H28ClN3O9S and a molecular weight of 762.20 g/mol. Its IUPAC name is [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID144891934
Molecular FormulaC40H28ClN3O9S
Molecular Weight762.20 g/mol
Exact Mass761.12
IUPAC Name[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc32)s1
InChIInChI=1S/C40H28ClN3O9S/c1-22(45)51-33-18-31-27(26-6-2-3-7-28(26)33)16-17-42(31)38(46)35-14-15-36(54-35)39(47)43-21-23(20-41)37-30-9-5-4-8-29(30)34(19-32(37)43)53-40(48)52-25-12-10-24(11-13-25)44(49)50/h2-15,18-19,23H,16-17,20-21H2,1H3
InChIKeyQOZPICGDZZAUBH-UHFFFAOYSA-N
XLogP8.65
TPSA145.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.20
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 138457939
[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 139380545
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
[(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-[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
[(1S)-1-(chloromethyl)-3-[6-[(4-ethoxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] (4-nitrophenyl) carbonate
CID 160610064
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate
CID 118268106
9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate
CID 118265216

Frequently Asked Questions

What is the IUPAC name of [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 144891934) is [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)CCN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc32)s1.
What is the InChIKey of [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is QOZPICGDZZAUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28ClN3O9S/c1-22(45)51-33-18-31-27(26-6-2-3-7-28(26)33)16-17-42(31)38(46)35-14-15-36(54-35)39(47)43-21-23(20-41)37-30-9-5-4-8-29(30)34(19-32(37)43)53-40(48)52-25-12-10-24(11-13-25)44(49)50/h2-15,18-19,23H,16-17,20-21H2,1H3.
What are the key properties of [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 762.20 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 144891934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).