[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate

C36H31Cl2N3O7S2 — CID 154632693

IUPAC[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate
SMILESCc1csc2ccc3c(c12)[C@H](CCl)CN3C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(OC(=O)Oc1ccc([N+](=O)[O-])cc1)c1scc(C)c21
InChIInChI=1S/C36H31Cl2N3O7S2/c1-19-17-49-28-11-10-25-33(31(19)28)21(13-37)15-39(25)29(42)4-3-5-30(43)40-16-22(14-38)34-26(40)12-27(35-32(34)20(2)18-50-35)48-36(44)47-24-8-6-23(7-9-24)41(45)46/h6-12,17-18,21-22H,3-5,13-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyZKXXFOFSYXIBBV-FGZHOGPDSA-N
MW752.70 g/mol
LogP9.43
Rot. Bonds9

About [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate

[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate (PubChem CID 154632693) has the molecular formula C36H31Cl2N3O7S2 and a molecular weight of 752.70 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate
PubChem CID154632693
Molecular FormulaC36H31Cl2N3O7S2
Molecular Weight752.70 g/mol
Exact Mass751.10
IUPAC Name[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate
SMILESCc1csc2ccc3c(c12)[C@H](CCl)CN3C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(OC(=O)Oc1ccc([N+](=O)[O-])cc1)c1scc(C)c21
InChIInChI=1S/C36H31Cl2N3O7S2/c1-19-17-49-28-11-10-25-33(31(19)28)21(13-37)15-39(25)29(42)4-3-5-30(43)40-16-22(14-38)34-26(40)12-27(35-32(34)20(2)18-50-35)48-36(44)47-24-8-6-23(7-9-24)41(45)46/h6-12,17-18,21-22H,3-5,13-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyZKXXFOFSYXIBBV-FGZHOGPDSA-N
XLogP9.43
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.70
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate with MolForge

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Related Compounds

bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-nitrophenyl] carbonate
CID 122529795
[(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
CID 118254446
[(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate
CID 163652321
[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
[(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
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-oxopropyl)hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate;bis((8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol);[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-5-methyloxan-2-yl]methyl acetate;[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-5-methyloxan-2-yl]methyl acetate;(4-nitrophenyl) carbonochloridate;[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8S)-8-(chloromethyl)-6-(5-chloro-5-oxopentanoyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]oxan-2-yl]methyl acetate
CID 161033461
methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 11803077
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
CID 10620922
2-[2-[(8R)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]-1-methylindol-5-yl]-1-(1-methylindol-2-yl)ethanone
CID 161028528

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate (CID 154632693) is [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate is Cc1csc2ccc3c(c12)[C@H](CCl)CN3C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(OC(=O)Oc1ccc([N+](=O)[O-])cc1)c1scc(C)c21.
What is the InChIKey of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate?
The InChIKey is ZKXXFOFSYXIBBV-FGZHOGPDSA-N. The full InChI is InChI=1S/C36H31Cl2N3O7S2/c1-19-17-49-28-11-10-25-33(31(19)28)21(13-37)15-39(25)29(42)4-3-5-30(43)40-16-22(14-38)34-26(40)12-27(35-32(34)20(2)18-50-35)48-36(44)47-24-8-6-23(7-9-24)41(45)46/h6-12,17-18,21-22H,3-5,13-16H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate?
[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate has a molecular weight of 752.70 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 154632693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).