1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one

C27H27N3O2 — CID 17368137

IUPAC1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one
SMILESCC1CCCN(CN2C(=O)/C(=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1
InChIInChI=1S/C27H27N3O2/c1-20-8-7-17-29(18-20)19-30-25-12-6-5-11-24(25)26(27(30)31)28-21-13-15-23(16-14-21)32-22-9-3-2-4-10-22/h2-6,9-16,20H,7-8,17-19H2,1H3/b28-26+
InChIKeyFZTXOTRDOWSKPN-BYCLXTJYSA-N
MW425.53 g/mol
LogP5.64
Rot. Bonds5

About 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one

1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one (PubChem CID 17368137) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one
PubChem CID17368137
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one
SMILESCC1CCCN(CN2C(=O)/C(=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1
InChIInChI=1S/C27H27N3O2/c1-20-8-7-17-29(18-20)19-30-25-12-6-5-11-24(25)26(27(30)31)28-21-13-15-23(16-14-21)32-22-9-3-2-4-10-22/h2-6,9-16,20H,7-8,17-19H2,1H3/b28-26+
InChIKeyFZTXOTRDOWSKPN-BYCLXTJYSA-N
XLogP5.64
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 92517755
3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 100816750
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
ethyl 1-[[2-oxo-3-(4-phenoxyphenyl)iminoindol-1-yl]methyl]piperidine-4-carboxylate
CID 4211062
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-phenylimino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 1254994
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
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-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one?
The IUPAC name of 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one (CID 17368137) is 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one.
What is the SMILES notation for 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one?
The canonical SMILES for 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one is CC1CCCN(CN2C(=O)/C(=N/c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1.
What is the InChIKey of 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one?
The InChIKey is FZTXOTRDOWSKPN-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-20-8-7-17-29(18-20)19-30-25-12-6-5-11-24(25)26(27(30)31)28-21-13-15-23(16-14-21)32-22-9-3-2-4-10-22/h2-6,9-16,20H,7-8,17-19H2,1H3/b28-26+.
What are the key properties of 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one?
1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one has a molecular weight of 425.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one is sourced from PubChem (CID 17368137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).