(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C25H31FN6O — CID 137307660

IUPAC(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C25H31FN6O/c26-18-5-7-19(8-6-18)31-23(28)21(24(29)33)15-30-25(16-27)12-9-20(10-13-25)32-14-11-17-3-1-2-4-22(17)32/h1-8,15,20,30H,9-14,16,27H2,(H2,28,31)(H2,29,33)/b21-15+
InChIKeyRLYMOXYVQVPNMC-RCCKNPSSSA-N
MW450.56 g/mol
LogP2.48
Rot. Bonds7

About (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307660) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307660
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C25H31FN6O/c26-18-5-7-19(8-6-18)31-23(28)21(24(29)33)15-30-25(16-27)12-9-20(10-13-25)32-14-11-17-3-1-2-4-22(17)32/h1-8,15,20,30H,9-14,16,27H2,(H2,28,31)(H2,29,33)/b21-15+
InChIKeyRLYMOXYVQVPNMC-RCCKNPSSSA-N
XLogP2.48
TPSA122.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307660) is (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is NCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is RLYMOXYVQVPNMC-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H31FN6O/c26-18-5-7-19(8-6-18)31-23(28)21(24(29)33)15-30-25(16-27)12-9-20(10-13-25)32-14-11-17-3-1-2-4-22(17)32/h1-8,15,20,30H,9-14,16,27H2,(H2,28,31)(H2,29,33)/b21-15+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 450.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).