2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine

C23H22ClF2N3O — CID 156855779

IUPAC2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine
SMILESCN.NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(F)cccc2C=O)N1
InChIInChI=1S/C22H17ClF2N2O.CH5N/c23-21-17(25)9-18-15(20(21)19-13(11-28)5-4-8-16(19)24)10-22(12-26,27-18)14-6-2-1-3-7-14;1-2/h1-9,11,27H,10,12,26H2;2H2,1H3/t22-;/m1./s1
InChIKeyIVEOERHLNIECQG-VZYDHVRKSA-N
MW429.90 g/mol
LogP4.49
Rot. Bonds4

About 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine

2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine (PubChem CID 156855779) has the molecular formula C23H22ClF2N3O and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine
PubChem CID156855779
Molecular FormulaC23H22ClF2N3O
Molecular Weight429.90 g/mol
Exact Mass429.14
IUPAC Name2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine
SMILESCN.NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(F)cccc2C=O)N1
InChIInChI=1S/C22H17ClF2N2O.CH5N/c23-21-17(25)9-18-15(20(21)19-13(11-28)5-4-8-16(19)24)10-22(12-26,27-18)14-6-2-1-3-7-14;1-2/h1-9,11,27H,10,12,26H2;2H2,1H3/t22-;/m1./s1
InChIKeyIVEOERHLNIECQG-VZYDHVRKSA-N
XLogP4.49
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine?
The IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine (CID 156855779) is 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine is CN.NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(F)cccc2C=O)N1.
What is the InChIKey of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine?
The InChIKey is IVEOERHLNIECQG-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H17ClF2N2O.CH5N/c23-21-17(25)9-18-15(20(21)19-13(11-28)5-4-8-16(19)24)10-22(12-26,27-18)14-6-2-1-3-7-14;1-2/h1-9,11,27H,10,12,26H2;2H2,1H3/t22-;/m1./s1.
What are the key properties of 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine?
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine has a molecular weight of 429.90 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-3-fluorobenzaldehyde;methanamine is sourced from PubChem (CID 156855779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).