[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid

C40H35Cl2F3N5O13P — CID 118254445

IUPAC[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2c(OC(=O)Oc3ccc([N+](=O)[O-])cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C38H34Cl2N5O11P.C2HF3O2/c1-18-11-41-32-26(55-36(48)54-23-5-3-22(4-6-23)45(49)50)7-24-30(28(18)32)20(9-39)13-43(24)34(46)37-15-38(16-37,17-37)35(47)44-14-21(10-40)31-25(44)8-27(56-57(51,52)53)33-29(31)19(2)12-42-33;3-2(4,5)1(6)7/h3-8,11-12,20-21,41-42H,9-10,13-17H2,1-2H3,(H2,51,52,53);(H,6,7)/t20-,21-,37?,38?;/m1./s1
InChIKeyYHBDDAURIVOGGW-WWXOXIMSSA-N
MW952.62 g/mol
LogP8.07
Rot. Bonds9

About [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid

[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid (PubChem CID 118254445) has the molecular formula C40H35Cl2F3N5O13P and a molecular weight of 952.62 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid
PubChem CID118254445
Molecular FormulaC40H35Cl2F3N5O13P
Molecular Weight952.62 g/mol
Exact Mass951.13
IUPAC Name[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2c(OC(=O)Oc3ccc([N+](=O)[O-])cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C38H34Cl2N5O11P.C2HF3O2/c1-18-11-41-32-26(55-36(48)54-23-5-3-22(4-6-23)45(49)50)7-24-30(28(18)32)20(9-39)13-43(24)34(46)37-15-38(16-37,17-37)35(47)44-14-21(10-40)31-25(44)8-27(56-57(51,52)53)33-29(31)19(2)12-42-33;3-2(4,5)1(6)7/h3-8,11-12,20-21,41-42H,9-10,13-17H2,1-2H3,(H2,51,52,53);(H,6,7)/t20-,21-,37?,38?;/m1./s1
InChIKeyYHBDDAURIVOGGW-WWXOXIMSSA-N
XLogP8.07
TPSA254.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.62
LogP ≤ 58.07
H-Bond Donors ≤ 55
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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid (CID 118254445) is [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid is Cc1c[nH]c2c(OC(=O)Oc3ccc([N+](=O)[O-])cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid?
The InChIKey is YHBDDAURIVOGGW-WWXOXIMSSA-N. The full InChI is InChI=1S/C38H34Cl2N5O11P.C2HF3O2/c1-18-11-41-32-26(55-36(48)54-23-5-3-22(4-6-23)45(49)50)7-24-30(28(18)32)20(9-39)13-43(24)34(46)37-15-38(16-37,17-37)35(47)44-14-21(10-40)31-25(44)8-27(56-57(51,52)53)33-29(31)19(2)12-42-33;3-2(4,5)1(6)7/h3-8,11-12,20-21,41-42H,9-10,13-17H2,1-2H3,(H2,51,52,53);(H,6,7)/t20-,21-,37?,38?;/m1./s1.
What are the key properties of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid?
[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 952.62 g/mol, XLogP of 8.07, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118254445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).