N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C31H31ClFN5O2 — CID 166165674

IUPACN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3c2ccn3C)C1
InChIInChI=1S/C31H31ClFN5O2/c1-20-18-37(10-8-34-20)30-15-22(14-29-24(30)7-9-36(29)4)26-17-23(33)16-25(31(26)40)21-5-6-28(27(32)13-21)38(19-39)12-11-35(2)3/h5-7,9,11-17,19,40H,8,10,18H2,1-4H3/b12-11-
InChIKeyRAVQXLJJBKLFRM-QXMHVHEDSA-N
MW560.07 g/mol
LogP6.29
Rot. Bonds7

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166165674) has the molecular formula C31H31ClFN5O2 and a molecular weight of 560.07 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID166165674
Molecular FormulaC31H31ClFN5O2
Molecular Weight560.07 g/mol
Exact Mass559.22
IUPAC NameN-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3c2ccn3C)C1
InChIInChI=1S/C31H31ClFN5O2/c1-20-18-37(10-8-34-20)30-15-22(14-29-24(30)7-9-36(29)4)26-17-23(33)16-25(31(26)40)21-5-6-28(27(32)13-21)38(19-39)12-11-35(2)3/h5-7,9,11-17,19,40H,8,10,18H2,1-4H3/b12-11-
InChIKeyRAVQXLJJBKLFRM-QXMHVHEDSA-N
XLogP6.29
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.07
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165674) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)cc3c2ccn3C)C1.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is RAVQXLJJBKLFRM-QXMHVHEDSA-N. The full InChI is InChI=1S/C31H31ClFN5O2/c1-20-18-37(10-8-34-20)30-15-22(14-29-24(30)7-9-36(29)4)26-17-23(33)16-25(31(26)40)21-5-6-28(27(32)13-21)38(19-39)12-11-35(2)3/h5-7,9,11-17,19,40H,8,10,18H2,1-4H3/b12-11-.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 560.07 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indol-6-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).