3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one

C21H22IN3O — CID 92517755

IUPAC3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
SMILESC[C@H]1CCCN(CN2C(=O)/C(=N/c3ccc(I)cc3)c3ccccc32)C1
InChIInChI=1S/C21H22IN3O/c1-15-5-4-12-24(13-15)14-25-19-7-3-2-6-18(19)20(21(25)26)23-17-10-8-16(22)9-11-17/h2-3,6-11,15H,4-5,12-14H2,1H3/b23-20+/t15-/m0/s1
InChIKeyQATWVAXKVMWTDH-OZZWHHLJSA-N
MW459.33 g/mol
LogP4.45
Rot. Bonds3

About 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one

3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one (PubChem CID 92517755) has the molecular formula C21H22IN3O and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
PubChem CID92517755
Molecular FormulaC21H22IN3O
Molecular Weight459.33 g/mol
Exact Mass459.08
IUPAC Name3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
SMILESC[C@H]1CCCN(CN2C(=O)/C(=N/c3ccc(I)cc3)c3ccccc32)C1
InChIInChI=1S/C21H22IN3O/c1-15-5-4-12-24(13-15)14-25-19-7-3-2-6-18(19)20(21(25)26)23-17-10-8-16(22)9-11-17/h2-3,6-11,15H,4-5,12-14H2,1H3/b23-20+/t15-/m0/s1
InChIKeyQATWVAXKVMWTDH-OZZWHHLJSA-N
XLogP4.45
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 100816750
1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one
CID 17368137
3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one
CID 17370095
3-(4-methoxyphenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 1250579
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
1-[(2-methylpiperidin-1-yl)methyl]-3-phenyliminoindol-2-one
CID 17380275
1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
CID 100817066
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-phenyliminoindol-2-one
CID 1018072
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(4-ethylphenyl)iminoindol-2-one
CID 17385505
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
3-phenylimino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 1254994

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
The IUPAC name of 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one (CID 92517755) is 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one.
What is the SMILES notation for 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
The canonical SMILES for 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one is C[C@H]1CCCN(CN2C(=O)/C(=N/c3ccc(I)cc3)c3ccccc32)C1.
What is the InChIKey of 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
The InChIKey is QATWVAXKVMWTDH-OZZWHHLJSA-N. The full InChI is InChI=1S/C21H22IN3O/c1-15-5-4-12-24(13-15)14-25-19-7-3-2-6-18(19)20(21(25)26)23-17-10-8-16(22)9-11-17/h2-3,6-11,15H,4-5,12-14H2,1H3/b23-20+/t15-/m0/s1.
What are the key properties of 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one has a molecular weight of 459.33 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one is sourced from PubChem (CID 92517755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).