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

C45H33ClN4O3 — CID 162414490

IUPACN-[(1S)-2-[2-[(Z)-(1-benzyl-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)c2ccccc21)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C45H33ClN4O3/c46-33-25-23-30(24-26-33)42(49-43(51)31-15-5-2-6-16-31)44(52)48-37-21-11-8-18-34(37)40(38-27-32-17-7-10-20-36(32)47-38)41-35-19-9-12-22-39(35)50(45(41)53)28-29-13-3-1-4-14-29/h1-27,42,47H,28H2,(H,48,52)(H,49,51)/b41-40-/t42-/m0/s1
InChIKeyUVWTZQHGHFXIBS-TWFQAFCKSA-N
MW713.24 g/mol
LogP9.44
Rot. Bonds9

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

N-[(1S)-2-[2-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide (PubChem CID 162414490) has the molecular formula C45H33ClN4O3 and a molecular weight of 713.24 g/mol. Its IUPAC name is N-[(1S)-2-[2-[(Z)-(1-benzyl-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-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
PubChem CID162414490
Molecular FormulaC45H33ClN4O3
Molecular Weight713.24 g/mol
Exact Mass712.22
IUPAC NameN-[(1S)-2-[2-[(Z)-(1-benzyl-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)c2ccccc21)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C45H33ClN4O3/c46-33-25-23-30(24-26-33)42(49-43(51)31-15-5-2-6-16-31)44(52)48-37-21-11-8-18-34(37)40(38-27-32-17-7-10-20-36(32)47-38)41-35-19-9-12-22-39(35)50(45(41)53)28-29-13-3-1-4-14-29/h1-27,42,47H,28H2,(H,48,52)(H,49,51)/b41-40-/t42-/m0/s1
InChIKeyUVWTZQHGHFXIBS-TWFQAFCKSA-N
XLogP9.44
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.24
LogP ≤ 59.44
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-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-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide (CID 162414490) is N-[(1S)-2-[2-[(Z)-(1-benzyl-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-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-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)c2ccccc21)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[2-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
The InChIKey is UVWTZQHGHFXIBS-TWFQAFCKSA-N. The full InChI is InChI=1S/C45H33ClN4O3/c46-33-25-23-30(24-26-33)42(49-43(51)31-15-5-2-6-16-31)44(52)48-37-21-11-8-18-34(37)40(38-27-32-17-7-10-20-36(32)47-38)41-35-19-9-12-22-39(35)50(45(41)53)28-29-13-3-1-4-14-29/h1-27,42,47H,28H2,(H,48,52)(H,49,51)/b41-40-/t42-/m0/s1.
What are the key properties of N-[(1S)-2-[2-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide?
N-[(1S)-2-[2-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide has a molecular weight of 713.24 g/mol, XLogP of 9.44, 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-2-oxoindol-3-ylidene)-(1H-indol-2-yl)methyl]anilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 162414490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).