5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide

C28H22ClN5O3 — CID 5145417

IUPAC5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide
SMILESCC(C(=O)NNC(=O)c1cc2cc(Cl)ccc2[nH]1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H22ClN5O3/c1-15(26(35)32-33-27(36)24-13-16-12-17(29)10-11-22(16)31-24)34-25(19-7-2-3-8-20(19)28(34)37)21-14-30-23-9-5-4-6-18(21)23/h2-15,25,30-31H,1H3,(H,32,35)(H,33,36)
InChIKeyLTMLJMSUCZZKJB-UHFFFAOYSA-N
MW511.97 g/mol
LogP4.70
Rot. Bonds4

About 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide

5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide (PubChem CID 5145417) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide
PubChem CID5145417
Molecular FormulaC28H22ClN5O3
Molecular Weight511.97 g/mol
Exact Mass511.14
IUPAC Name5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide
SMILESCC(C(=O)NNC(=O)c1cc2cc(Cl)ccc2[nH]1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H22ClN5O3/c1-15(26(35)32-33-27(36)24-13-16-12-17(29)10-11-22(16)31-24)34-25(19-7-2-3-8-20(19)28(34)37)21-14-30-23-9-5-4-6-18(21)23/h2-15,25,30-31H,1H3,(H,32,35)(H,33,36)
InChIKeyLTMLJMSUCZZKJB-UHFFFAOYSA-N
XLogP4.70
TPSA110.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide
CID 3544213
(2R)-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)propanamide
CID 41168499
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
(2R)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575753
(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575761
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide
CID 3992007
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031631
(3R)-3-(1H-indol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031632
N-(2-amino-2-oxoethyl)-2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
CID 4034929
N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide
CID 3991932
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide?
The IUPAC name of 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide (CID 5145417) is 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide.
What is the SMILES notation for 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide?
The canonical SMILES for 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide is CC(C(=O)NNC(=O)c1cc2cc(Cl)ccc2[nH]1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12.
What is the InChIKey of 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide?
The InChIKey is LTMLJMSUCZZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c1-15(26(35)32-33-27(36)24-13-16-12-17(29)10-11-22(16)31-24)34-25(19-7-2-3-8-20(19)28(34)37)21-14-30-23-9-5-4-6-18(21)23/h2-15,25,30-31H,1H3,(H,32,35)(H,33,36).
What are the key properties of 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide?
5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide has a molecular weight of 511.97 g/mol, XLogP of 4.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide is sourced from PubChem (CID 5145417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).