N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide

C45H32ClFN4O3 — CID 162413957

IUPACN-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
SMILESO=C(N[C@H](C(=O)Nc1ccccc1/C(=C1/C(=O)N(Cc2ccccc2)c2cc(F)ccc21)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C45H32ClFN4O3/c46-32-21-19-29(20-22-32)42(50-43(52)30-13-5-2-6-14-30)44(53)49-37-18-10-8-16-34(37)40(38-25-31-15-7-9-17-36(31)48-38)41-35-24-23-33(47)26-39(35)51(45(41)54)27-28-11-3-1-4-12-28/h1-26,42,48H,27H2,(H,49,53)(H,50,52)/b41-40-/t42-/m0/s1
InChIKeyMOFDPWDKRPZYLD-TWFQAFCKSA-N
MW731.23 g/mol
LogP9.58
Rot. Bonds9

About N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide

N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide (PubChem CID 162413957) has the molecular formula C45H32ClFN4O3 and a molecular weight of 731.23 g/mol. Its IUPAC name is N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
PubChem CID162413957
Molecular FormulaC45H32ClFN4O3
Molecular Weight731.23 g/mol
Exact Mass730.21
IUPAC NameN-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
SMILESO=C(N[C@H](C(=O)Nc1ccccc1/C(=C1/C(=O)N(Cc2ccccc2)c2cc(F)ccc21)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C45H32ClFN4O3/c46-32-21-19-29(20-22-32)42(50-43(52)30-13-5-2-6-14-30)44(53)49-37-18-10-8-16-34(37)40(38-25-31-15-7-9-17-36(31)48-38)41-35-24-23-33(47)26-39(35)51(45(41)54)27-28-11-3-1-4-12-28/h1-26,42,48H,27H2,(H,49,53)(H,50,52)/b41-40-/t42-/m0/s1
InChIKeyMOFDPWDKRPZYLD-TWFQAFCKSA-N
XLogP9.58
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.23
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
The IUPAC name of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide (CID 162413957) is N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
The canonical SMILES for N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide is O=C(N[C@H](C(=O)Nc1ccccc1/C(=C1/C(=O)N(Cc2ccccc2)c2cc(F)ccc21)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
The InChIKey is MOFDPWDKRPZYLD-TWFQAFCKSA-N. The full InChI is InChI=1S/C45H32ClFN4O3/c46-32-21-19-29(20-22-32)42(50-43(52)30-13-5-2-6-14-30)44(53)49-37-18-10-8-16-34(37)40(38-25-31-15-7-9-17-36(31)48-38)41-35-24-23-33(47)26-39(35)51(45(41)54)27-28-11-3-1-4-12-28/h1-26,42,48H,27H2,(H,49,53)(H,50,52)/b41-40-/t42-/m0/s1.
What are the key properties of N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide has a molecular weight of 731.23 g/mol, XLogP of 9.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 162413957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).