[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate

C36H39ClN4O4S2 — CID 165174764

IUPAC[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
SMILESO=C(c1cc2cc(OCCCN3CCC3)ccc2[nH]1)N1C[C@@H](CCl)c2c1cc(OC(=O)N1CCC[C@@H]3CSSC[C@@H]31)c1ccccc21
InChIInChI=1S/C36H39ClN4O4S2/c37-19-25-20-41(35(42)30-17-24-16-26(9-10-29(24)38-30)44-15-5-13-39-11-4-12-39)31-18-33(27-7-1-2-8-28(27)34(25)31)45-36(43)40-14-3-6-23-21-46-47-22-32(23)40/h1-2,7-10,16-18,23,25,32,38H,3-6,11-15,19-22H2/t23-,25-,32+/m1/s1
InChIKeyGGFRRDDEWZSLIB-RBIBLWPWSA-N
MW691.32 g/mol
LogP7.75
Rot. Bonds8

About [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate

[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate (PubChem CID 165174764) has the molecular formula C36H39ClN4O4S2 and a molecular weight of 691.32 g/mol. Its IUPAC name is [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
PubChem CID165174764
Molecular FormulaC36H39ClN4O4S2
Molecular Weight691.32 g/mol
Exact Mass690.21
IUPAC Name[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
SMILESO=C(c1cc2cc(OCCCN3CCC3)ccc2[nH]1)N1C[C@@H](CCl)c2c1cc(OC(=O)N1CCC[C@@H]3CSSC[C@@H]31)c1ccccc21
InChIInChI=1S/C36H39ClN4O4S2/c37-19-25-20-41(35(42)30-17-24-16-26(9-10-29(24)38-30)44-15-5-13-39-11-4-12-39)31-18-33(27-7-1-2-8-28(27)34(25)31)45-36(43)40-14-3-6-23-21-46-47-22-32(23)40/h1-2,7-10,16-18,23,25,32,38H,3-6,11-15,19-22H2/t23-,25-,32+/m1/s1
InChIKeyGGFRRDDEWZSLIB-RBIBLWPWSA-N
XLogP7.75
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.32
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
The IUPAC name of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate (CID 165174764) is [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate is O=C(c1cc2cc(OCCCN3CCC3)ccc2[nH]1)N1C[C@@H](CCl)c2c1cc(OC(=O)N1CCC[C@@H]3CSSC[C@@H]31)c1ccccc21.
What is the InChIKey of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
The InChIKey is GGFRRDDEWZSLIB-RBIBLWPWSA-N. The full InChI is InChI=1S/C36H39ClN4O4S2/c37-19-25-20-41(35(42)30-17-24-16-26(9-10-29(24)38-30)44-15-5-13-39-11-4-12-39)31-18-33(27-7-1-2-8-28(27)34(25)31)45-36(43)40-14-3-6-23-21-46-47-22-32(23)40/h1-2,7-10,16-18,23,25,32,38H,3-6,11-15,19-22H2/t23-,25-,32+/m1/s1.
What are the key properties of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate has a molecular weight of 691.32 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 165174764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).