(8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol

C13H17N3O3 — CID 67415578

IUPAC(8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
SMILESCN1CC[C@@]2(C)c3cc(O)cc([N+](=O)[O-])c3N(C)C12
InChIInChI=1S/C13H17N3O3/c1-13-4-5-14(2)12(13)15(3)11-9(13)6-8(17)7-10(11)16(18)19/h6-7,12,17H,4-5H2,1-3H3/t12?,13-/m0/s1
InChIKeyHNVMNWLORFVHPN-ABLWVSNPSA-N
MW263.30 g/mol
LogP1.67
Rot. Bonds1

About (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol

(8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol (PubChem CID 67415578) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol.

Molecular Properties

Compound Name(8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
PubChem CID67415578
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
SMILESCN1CC[C@@]2(C)c3cc(O)cc([N+](=O)[O-])c3N(C)C12
InChIInChI=1S/C13H17N3O3/c1-13-4-5-14(2)12(13)15(3)11-9(13)6-8(17)7-10(11)16(18)19/h6-7,12,17H,4-5H2,1-3H3/t12?,13-/m0/s1
InChIKeyHNVMNWLORFVHPN-ABLWVSNPSA-N
XLogP1.67
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
The IUPAC name of (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol (CID 67415578) is (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol.
What is the SMILES notation for (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
The canonical SMILES for (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol is CN1CC[C@@]2(C)c3cc(O)cc([N+](=O)[O-])c3N(C)C12.
What is the InChIKey of (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
The InChIKey is HNVMNWLORFVHPN-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13-4-5-14(2)12(13)15(3)11-9(13)6-8(17)7-10(11)16(18)19/h6-7,12,17H,4-5H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
(8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol has a molecular weight of 263.30 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol is sourced from PubChem (CID 67415578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).