6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one

C18H24ClN3O2 — CID 22924322

IUPAC6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one
SMILESCc1c[nH]c2c(O)cc3c(c12)C(CCl)CN3C(=O)CCCCCN
InChIInChI=1S/C18H24ClN3O2/c1-11-9-21-18-14(23)7-13-17(16(11)18)12(8-19)10-22(13)15(24)5-3-2-4-6-20/h7,9,12,21,23H,2-6,8,10,20H2,1H3
InChIKeyHZAFDEMXCBJYRJ-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.37
Rot. Bonds6

About 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one

6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one (PubChem CID 22924322) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one.

Molecular Properties

Compound Name6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one
PubChem CID22924322
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one
SMILESCc1c[nH]c2c(O)cc3c(c12)C(CCl)CN3C(=O)CCCCCN
InChIInChI=1S/C18H24ClN3O2/c1-11-9-21-18-14(23)7-13-17(16(11)18)12(8-19)10-22(13)15(24)5-3-2-4-6-20/h7,9,12,21,23H,2-6,8,10,20H2,1H3
InChIKeyHZAFDEMXCBJYRJ-UHFFFAOYSA-N
XLogP3.37
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one?
The IUPAC name of 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one (CID 22924322) is 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one.
What is the SMILES notation for 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one?
The canonical SMILES for 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one is Cc1c[nH]c2c(O)cc3c(c12)C(CCl)CN3C(=O)CCCCCN.
What is the InChIKey of 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one?
The InChIKey is HZAFDEMXCBJYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-11-9-21-18-14(23)7-13-17(16(11)18)12(8-19)10-22(13)15(24)5-3-2-4-6-20/h7,9,12,21,23H,2-6,8,10,20H2,1H3.
What are the key properties of 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one?
6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one has a molecular weight of 349.86 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]hexan-1-one is sourced from PubChem (CID 22924322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).