(3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C14H17IN2O — CID 70978776

IUPAC(3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1NC2CCCCC2[C@@H]1Cc1ccc(I)cn1
InChIInChI=1S/C14H17IN2O/c15-9-5-6-10(16-8-9)7-12-11-3-1-2-4-13(11)17-14(12)18/h5-6,8,11-13H,1-4,7H2,(H,17,18)/t11?,12-,13?/m0/s1
InChIKeyCOVIZVCQASOWCQ-CPCZMJQVSA-N
MW356.21 g/mol
LogP2.53
Rot. Bonds2

About (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

(3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 70978776) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID70978776
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name(3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1NC2CCCCC2[C@@H]1Cc1ccc(I)cn1
InChIInChI=1S/C14H17IN2O/c15-9-5-6-10(16-8-9)7-12-11-3-1-2-4-13(11)17-14(12)18/h5-6,8,11-13H,1-4,7H2,(H,17,18)/t11?,12-,13?/m0/s1
InChIKeyCOVIZVCQASOWCQ-CPCZMJQVSA-N
XLogP2.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 70978776) is (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is O=C1NC2CCCCC2[C@@H]1Cc1ccc(I)cn1.
What is the InChIKey of (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is COVIZVCQASOWCQ-CPCZMJQVSA-N. The full InChI is InChI=1S/C14H17IN2O/c15-9-5-6-10(16-8-9)7-12-11-3-1-2-4-13(11)17-14(12)18/h5-6,8,11-13H,1-4,7H2,(H,17,18)/t11?,12-,13?/m0/s1.
What are the key properties of (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
(3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 356.21 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-iodo-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 70978776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).