N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide

C41H32F2N5O3S+ — CID 174159476

IUPACN-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccc(-[n+]3csc(C(=O)Nc4cn(Cc5ccc(F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C41H31F2N5O3S/c1-25-39(41(50)45-35-22-46(37-6-4-3-5-33(35)37)20-27-7-11-29(42)12-8-27)52-24-48(25)31-15-16-38-34(19-31)36(44-40(49)32-17-18-51-26(32)2)23-47(38)21-28-9-13-30(43)14-10-28/h3-19,22-24H,20-21H2,1-2H3,(H-,44,45,49,50)/p+1
InChIKeyDRMYJIAVCKCHOR-UHFFFAOYSA-O
MW712.80 g/mol
LogP9.02
Rot. Bonds9

About N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide

N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide (PubChem CID 174159476) has the molecular formula C41H32F2N5O3S+ and a molecular weight of 712.80 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide
PubChem CID174159476
Molecular FormulaC41H32F2N5O3S+
Molecular Weight712.80 g/mol
Exact Mass712.22
IUPAC NameN-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccc(-[n+]3csc(C(=O)Nc4cn(Cc5ccc(F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C41H31F2N5O3S/c1-25-39(41(50)45-35-22-46(37-6-4-3-5-33(35)37)20-27-7-11-29(42)12-8-27)52-24-48(25)31-15-16-38-34(19-31)36(44-40(49)32-17-18-51-26(32)2)23-47(38)21-28-9-13-30(43)14-10-28/h3-19,22-24H,20-21H2,1-2H3,(H-,44,45,49,50)/p+1
InChIKeyDRMYJIAVCKCHOR-UHFFFAOYSA-O
XLogP9.02
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide (CID 174159476) is N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide is Cc1occc1C(=O)Nc1cn(Cc2ccc(F)cc2)c2ccc(-[n+]3csc(C(=O)Nc4cn(Cc5ccc(F)cc5)c5ccccc45)c3C)cc12.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
The InChIKey is DRMYJIAVCKCHOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H31F2N5O3S/c1-25-39(41(50)45-35-22-46(37-6-4-3-5-33(35)37)20-27-7-11-29(42)12-8-27)52-24-48(25)31-15-16-38-34(19-31)36(44-40(49)32-17-18-51-26(32)2)23-47(38)21-28-9-13-30(43)14-10-28/h3-19,22-24H,20-21H2,1-2H3,(H-,44,45,49,50)/p+1.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide?
N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide has a molecular weight of 712.80 g/mol, XLogP of 9.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-[1-[(4-fluorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]indol-5-yl]-4-methyl-1,3-thiazol-3-ium-5-carboxamide is sourced from PubChem (CID 174159476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).