3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

C26H33FN6O — CID 123909056

IUPAC3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESNCCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C26H33FN6O/c27-19-5-7-20(8-6-19)32-24(29)22(25(30)34)17-31-26(14-15-28)12-9-21(10-13-26)33-16-11-18-3-1-2-4-23(18)33/h1-8,17,21-22H,9-16,28H2,(H2,29,32)(H2,30,34)/b31-17+
InChIKeyGLAOZGUJQZOQHB-KBVAKVRCSA-N
MW464.59 g/mol
LogP3.08
Rot. Bonds8

About 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123909056) has the molecular formula C26H33FN6O and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123909056
Molecular FormulaC26H33FN6O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESNCCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C26H33FN6O/c27-19-5-7-20(8-6-19)32-24(29)22(25(30)34)17-31-26(14-15-28)12-9-21(10-13-26)33-16-11-18-3-1-2-4-23(18)33/h1-8,17,21-22H,9-16,28H2,(H2,29,32)(H2,30,34)/b31-17+
InChIKeyGLAOZGUJQZOQHB-KBVAKVRCSA-N
XLogP3.08
TPSA123.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-Fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91435154
4-Fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91480127
5-Fluoro-3-[[4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91610097
3-Amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123292643
3-Amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123601478
3-Amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123809500
3-Amino-2-[[1-(aminomethyl)-4-(3,4-difluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124025568
3-Amino-2-[[1-(aminomethyl)-4-(2-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124035126
(E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307585
(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307660
(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide
CID 137307751

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123909056) is 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is NCCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1.
What is the InChIKey of 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is GLAOZGUJQZOQHB-KBVAKVRCSA-N. The full InChI is InChI=1S/C26H33FN6O/c27-19-5-7-20(8-6-19)32-24(29)22(25(30)34)17-31-26(14-15-28)12-9-21(10-13-26)33-16-11-18-3-1-2-4-23(18)33/h1-8,17,21-22H,9-16,28H2,(H2,29,32)(H2,30,34)/b31-17+.
What are the key properties of 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 464.59 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123909056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).