[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C40H35Cl2N2O7P — CID 129273479

IUPAC[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
SMILESCOc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)/C=C/c1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)cc1C
InChIInChI=1S/C40H35Cl2N2O7P/c1-24-17-25(12-15-37(45)44-23-28(21-42)40-32-10-6-4-8-30(32)36(19-34(40)44)51-52(47,48)49)11-13-26(24)14-16-38(46)43-22-27(20-41)39-31-9-5-3-7-29(31)35(50-2)18-33(39)43/h3-19,27-28H,20-23H2,1-2H3,(H2,47,48,49)/b15-12+,16-14+/t27-,28-/m1/s1
InChIKeyGEAWVBHUSRQEHO-LMXDEJSXSA-N
MW757.61 g/mol
LogP8.55
Rot. Bonds9

About [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 129273479) has the molecular formula C40H35Cl2N2O7P and a molecular weight of 757.61 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
PubChem CID129273479
Molecular FormulaC40H35Cl2N2O7P
Molecular Weight757.61 g/mol
Exact Mass756.16
IUPAC Name[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
SMILESCOc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)/C=C/c1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)cc1C
InChIInChI=1S/C40H35Cl2N2O7P/c1-24-17-25(12-15-37(45)44-23-28(21-42)40-32-10-6-4-8-30(32)36(19-34(40)44)51-52(47,48)49)11-13-26(24)14-16-38(46)43-22-27(20-41)39-31-9-5-3-7-29(31)35(50-2)18-33(39)43/h3-19,27-28H,20-23H2,1-2H3,(H2,47,48,49)/b15-12+,16-14+/t27-,28-/m1/s1
InChIKeyGEAWVBHUSRQEHO-LMXDEJSXSA-N
XLogP8.55
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.61
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 123568205
[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
CID 147947071
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
(E)-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-[4-[(E)-3-[(1S)-1-ethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 164977676
[(1S)-3-[(E)-3-[2-[3-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 121265432
(E)-3-[3-(2-aminoethoxy)-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]-1-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 164745759
[(1S)-1-(chloromethyl)-3-[5-(2-oxopropyl)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 158700625
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10222287
1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one
CID 91052808
tert-butyl N-[3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 11800106
[(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
[1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 123211111

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The IUPAC name of [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 129273479) is [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is COc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)/C=C/c1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)cc1C.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The InChIKey is GEAWVBHUSRQEHO-LMXDEJSXSA-N. The full InChI is InChI=1S/C40H35Cl2N2O7P/c1-24-17-25(12-15-37(45)44-23-28(21-42)40-32-10-6-4-8-30(32)36(19-34(40)44)51-52(47,48)49)11-13-26(24)14-16-38(46)43-22-27(20-41)39-31-9-5-3-7-29(31)35(50-2)18-33(39)43/h3-19,27-28H,20-23H2,1-2H3,(H2,47,48,49)/b15-12+,16-14+/t27-,28-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 757.61 g/mol, XLogP of 8.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-methylphenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 129273479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).