N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide

C44H41FN8O5 — CID 123595662

IUPACN-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESO=C(NCc1ccccc1OCC(CO)Cn1cc(C(=O)Nc2ccc(F)cc2)c2ccc(-c3cn[nH]c3)cc21)c1cn(CCCO)c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C44H41FN8O5/c45-34-8-10-35(11-9-34)51-44(57)39-25-53(41-17-30(7-13-37(39)41)33-21-49-50-22-33)23-28(26-55)27-58-42-5-2-1-4-31(42)18-46-43(56)38-24-52(14-3-15-54)40-16-29(6-12-36(38)40)32-19-47-48-20-32/h1-2,4-13,16-17,19-22,24-25,28,54-55H,3,14-15,18,23,26-27H2,(H,46,56)(H,47,48)(H,49,50)(H,51,57)
InChIKeyVFVVAJDVNVRXMF-UHFFFAOYSA-N
MW780.86 g/mol
LogP6.77
Rot. Bonds16

About N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide

N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide (PubChem CID 123595662) has the molecular formula C44H41FN8O5 and a molecular weight of 780.86 g/mol. Its IUPAC name is N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide
PubChem CID123595662
Molecular FormulaC44H41FN8O5
Molecular Weight780.86 g/mol
Exact Mass780.32
IUPAC NameN-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESO=C(NCc1ccccc1OCC(CO)Cn1cc(C(=O)Nc2ccc(F)cc2)c2ccc(-c3cn[nH]c3)cc21)c1cn(CCCO)c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C44H41FN8O5/c45-34-8-10-35(11-9-34)51-44(57)39-25-53(41-17-30(7-13-37(39)41)33-21-49-50-22-33)23-28(26-55)27-58-42-5-2-1-4-31(42)18-46-43(56)38-24-52(14-3-15-54)40-16-29(6-12-36(38)40)32-19-47-48-20-32/h1-2,4-13,16-17,19-22,24-25,28,54-55H,3,14-15,18,23,26-27H2,(H,46,56)(H,47,48)(H,49,50)(H,51,57)
InChIKeyVFVVAJDVNVRXMF-UHFFFAOYSA-N
XLogP6.77
TPSA175.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.86
LogP ≤ 56.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57400298
N-[(3-methoxyphenyl)methyl]-1-phenyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 52934146
N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57395998
N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
CID 57402102
N-[(1S)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077936
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide
CID 52934147
US12172975, Example 157
CID 166041297
US12172975, Example 50
CID 166041445
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077734
N-[2-(3-methoxyphenyl)ethyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077736
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077932
N-[(3-methoxyphenyl)methyl]-N-methyl-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077933

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The IUPAC name of N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide (CID 123595662) is N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The canonical SMILES for N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide is O=C(NCc1ccccc1OCC(CO)Cn1cc(C(=O)Nc2ccc(F)cc2)c2ccc(-c3cn[nH]c3)cc21)c1cn(CCCO)c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The InChIKey is VFVVAJDVNVRXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41FN8O5/c45-34-8-10-35(11-9-34)51-44(57)39-25-53(41-17-30(7-13-37(39)41)33-21-49-50-22-33)23-28(26-55)27-58-42-5-2-1-4-31(42)18-46-43(56)38-24-52(14-3-15-54)40-16-29(6-12-36(38)40)32-19-47-48-20-32/h1-2,4-13,16-17,19-22,24-25,28,54-55H,3,14-15,18,23,26-27H2,(H,46,56)(H,47,48)(H,49,50)(H,51,57).
What are the key properties of N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide has a molecular weight of 780.86 g/mol, XLogP of 6.77, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[[3-[(4-fluorophenyl)carbamoyl]-6-(1H-pyrazol-4-yl)indol-1-yl]methyl]-3-hydroxypropoxy]phenyl]methyl]-1-(3-hydroxypropyl)-6-(1H-pyrazol-4-yl)indole-3-carboxamide is sourced from PubChem (CID 123595662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).