(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C14H10IN3O — CID 58118681

IUPAC(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESO=C1Nc2ncccc2[C@@]12Cc1cc(I)cnc1C2
InChIInChI=1S/C14H10IN3O/c15-9-4-8-5-14(6-11(8)17-7-9)10-2-1-3-16-12(10)18-13(14)19/h1-4,7H,5-6H2,(H,16,18,19)/t14-/m0/s1
InChIKeyBRSKMVWFHMODNH-AWEZNQCLSA-N
MW363.16 g/mol
LogP2.07
Rot. Bonds

About (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 58118681) has the molecular formula C14H10IN3O and a molecular weight of 363.16 g/mol. Its IUPAC name is (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

Compound Name(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
PubChem CID58118681
Molecular FormulaC14H10IN3O
Molecular Weight363.16 g/mol
Exact Mass362.99
IUPAC Name(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESO=C1Nc2ncccc2[C@@]12Cc1cc(I)cnc1C2
InChIInChI=1S/C14H10IN3O/c15-9-4-8-5-14(6-11(8)17-7-9)10-2-1-3-16-12(10)18-13(14)19/h1-4,7H,5-6H2,(H,16,18,19)/t14-/m0/s1
InChIKeyBRSKMVWFHMODNH-AWEZNQCLSA-N
XLogP2.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 58379673
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
CID 58379682
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
CID 72792486
2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-N-[(1R)-1-phenylethyl]propanamide
CID 72945338
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
CID 72945339
N-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
CID 72945340
N-cycloheptyl-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
CID 72945341
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,2-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
CID 72945532
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]propanamide
CID 72945726
2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide
CID 72945727
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]propyl]propanamide
CID 72945913
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]propyl]propanamide
CID 72945914

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The IUPAC name of (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 58118681) is (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.
What is the SMILES notation for (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The canonical SMILES for (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is O=C1Nc2ncccc2[C@@]12Cc1cc(I)cnc1C2.
What is the InChIKey of (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The InChIKey is BRSKMVWFHMODNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H10IN3O/c15-9-4-8-5-14(6-11(8)17-7-9)10-2-1-3-16-12(10)18-13(14)19/h1-4,7H,5-6H2,(H,16,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 363.16 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 58118681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).